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CHEMBRIDGE-ZINC00514361

 MMsINC code: MMs00630641
Type: Neutral
Formula: C18H21NO5
SMILES:   O(C)c1cc(NC(=O)C(Oc2ccc(OC)cc2)C)ccc1OC
InChI:   InChI=1/C18H21NO5/c1-12(24-15-8-6-14(21-2)7-9-15)18(20)19-13-5-10-16(22-3)17(11-13)23-4/h5-12H,1-4H3,(H,19,20)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.368 g/mol  logS: -3.91004  SlogP: 3.1184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448914  Sterimol/B1: 1.969  Sterimol/B2: 4.6281  Sterimol/B3: 4.93919
  Sterimol/B4: 5.79037  Sterimol/L: 19.9466 
 
 Surface and Volume Properties
  Accessible surface: 614.155  Positive charged surface: 450.269  Negative charged surface: 163.886  Volume: 317.125
  Hydrophobic surface: 524.21  Hydrophilic surface: 89.945
 
 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.