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NCID-ZINC01582234

 MMsINC code: MMs02239354
Type: Neutral
Formula: C21H23NO5
SMILES:   O(C)c1c(OC)c2C=3C(=CC(=O)C=CC=3)C(NC(=O)C)CCc2cc1OC
InChI:   InChI=1/C21H23NO5/c1-12(23)22-17-9-8-13-10-18(25-2)20(26-3)21(27-4)19(13)15-7-5-6-14(24)11-16(15)17/h5-7,10-11,17H,8-9H2,1-4H3,(H,22,23)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.417 g/mol  logS: -4.09198  SlogP: 2.61197  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.23529  Sterimol/B1: 2.50469  Sterimol/B2: 3.04858  Sterimol/B3: 6.41459
  Sterimol/B4: 7.49334  Sterimol/L: 13.8882 
 
 Surface and Volume Properties
  Accessible surface: 600.091  Positive charged surface: 444.358  Negative charged surface: 155.732  Volume: 349.5
  Hydrophobic surface: 504.215  Hydrophilic surface: 95.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.