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NCID-ZINC06003407

 MMsINC code: MMs02514920
Type: Neutral
Formula: C32H37N3O6
SMILES:   O(Cc1ccccc1)C(=O)CNC(=O)C(NC(=O)C(NC(OC(C)(C)C)=O)Cc1ccccc1)
Cc1ccccc1
InChI:   InChI=1/C32H37N3O6/c1-32(2,3)41-31(39)35-27(20-24-15-9-5-10-16-24)30(38)34-26(19-23-13-7-4-8-14-23)29(37)33-21-28(36)40-22-25-17-11-6-12-18-25/h4-18,26-27H,19-22H2,1-3H3,(H,33,37)(H,34,38)(H,35,39)/t26-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 559.663 g/mol  logS: -7.00151  SlogP: 3.97584  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0637408  Sterimol/B1: 2.38154  Sterimol/B2: 4.4423  Sterimol/B3: 7.24396
  Sterimol/B4: 8.79209  Sterimol/L: 24.573 
 
 Surface and Volume Properties
  Accessible surface: 902.239  Positive charged surface: 559.597  Negative charged surface: 342.643  Volume: 544.25
  Hydrophobic surface: 718.237  Hydrophilic surface: 184.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.