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NCID-ZINC01618133

 MMsINC code: MMs02267051
Type: Neutral
Formula: C24H21NO6
SMILES:   O1c2cc(ccc2OC1)COC(=O)C(O)C(NC(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H21NO6/c26-22(24(28)29-14-16-11-12-19-20(13-16)31-15-30-19)21(17-7-3-1-4-8-17)25-23(27)18-9-5-2-6-10-18/h1-13,21-22,26H,14-15H2,(H,25,27)/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.433 g/mol  logS: -5.22754  SlogP: 3.3526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170549  Sterimol/B1: 2.40287  Sterimol/B2: 2.91515  Sterimol/B3: 6.3172
  Sterimol/B4: 10.9788  Sterimol/L: 16.3259 
 
 Surface and Volume Properties
  Accessible surface: 706.929  Positive charged surface: 402.872  Negative charged surface: 304.056  Volume: 388.625
  Hydrophobic surface: 566.614  Hydrophilic surface: 140.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.