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CHEMBRIDGE-ZINC00318877

 MMsINC code: MMs00608289
Type: Neutral
Formula: C20H25NO3
SMILES:   O(CC(=O)NCCc1ccc(OC)cc1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C20H25NO3/c1-15(2)17-6-10-19(11-7-17)24-14-20(22)21-13-12-16-4-8-18(23-3)9-5-16/h4-11,15H,12-14H2,1-3H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.424 g/mol  logS: -4.99194  SlogP: 3.55627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283634  Sterimol/B1: 1.969  Sterimol/B2: 3.82863  Sterimol/B3: 3.84731
  Sterimol/B4: 5.1361  Sterimol/L: 22.6657 
 
 Surface and Volume Properties
  Accessible surface: 658.971  Positive charged surface: 449.73  Negative charged surface: 209.24  Volume: 339.375
  Hydrophobic surface: 547.357  Hydrophilic surface: 111.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.