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ENAMINE-ZINC03483731

 MMsINC code: MMs01467493
Type: Neutral
Formula: C21H24N2O7
SMILES:   O1CCOc2c1cc(NC(=O)C(OC(=O)c1c(C)c([nH]c1C)C(OCC)=O)C)cc2
InChI:   InChI=1/C21H24N2O7/c1-5-27-21(26)18-11(2)17(12(3)22-18)20(25)30-13(4)19(24)23-14-6-7-15-16(10-14)29-9-8-28-15/h6-7,10,13,22H,5,8-9H2,1-4H3,(H,23,24)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.43 g/mol  logS: -4.11879  SlogP: 2.76344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462842  Sterimol/B1: 2.35088  Sterimol/B2: 3.4734  Sterimol/B3: 5.43934
  Sterimol/B4: 7.19724  Sterimol/L: 22.6091 
 
 Surface and Volume Properties
  Accessible surface: 729.106  Positive charged surface: 486.128  Negative charged surface: 242.979  Volume: 384.25
  Hydrophobic surface: 535.866  Hydrophilic surface: 193.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.