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PUBCHEM-ZINC06049619

 MMsINC code: MMs03514226
Type: Neutral
Formula: C20H23NO3
SMILES:   OC(=O)c1ccc(NC(=O)C(C)c2ccc(cc2)CC(C)C)cc1
InChI:   InChI=1/C20H23NO3/c1-13(2)12-15-4-6-16(7-5-15)14(3)19(22)21-18-10-8-17(9-11-18)20(23)24/h4-11,13-14H,12H2,1-3H3,(H,21,22)(H,23,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.408 g/mol  logS: -5.60709  SlogP: 4.32547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534906  Sterimol/B1: 3.1478  Sterimol/B2: 3.39382  Sterimol/B3: 3.41576
  Sterimol/B4: 7.82856  Sterimol/L: 17.8634 
 
 Surface and Volume Properties
  Accessible surface: 604.781  Positive charged surface: 376.983  Negative charged surface: 227.797  Volume: 328
  Hydrophobic surface: 421.024  Hydrophilic surface: 183.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03514227
PUBCHEM-ZINC06049619