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PUBCHEM-ZINC06223390

 MMsINC code: MMs03618446
Type: Neutral
Formula: C20H23NO3
SMILES:   O(C)c1ccccc1C(N1CCCC1C(O)=O)c1ccccc1C
InChI:   InChI=1/C20H23NO3/c1-14-8-3-4-9-15(14)19(16-10-5-6-12-18(16)24-2)21-13-7-11-17(21)20(22)23/h3-6,8-10,12,17,19H,7,11,13H2,1-2H3,(H,22,23)/t17-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.408 g/mol  logS: -4.09675  SlogP: 3.73752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.644786  Sterimol/B1: 2.08575  Sterimol/B2: 4.18578  Sterimol/B3: 7.13012
  Sterimol/B4: 7.85218  Sterimol/L: 11.3421 
 
 Surface and Volume Properties
  Accessible surface: 534.218  Positive charged surface: 373.108  Negative charged surface: 161.109  Volume: 322.625
  Hydrophobic surface: 479.23  Hydrophilic surface: 54.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.