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OAKWOOD-ZINC04299262

 MMsINC code: MMs02552855
Type: Neutral
Formula: C20H21NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CC(O)=O)CC
InChI:   InChI=1/C20H21NO4/c1-2-13(11-19(22)23)21-20(24)25-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,13,18H,2,11-12H2,1H3,(H,21,24)(H,22,23)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.391 g/mol  logS: -4.49938  SlogP: 3.7784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380814  Sterimol/B1: 2.47078  Sterimol/B2: 2.96191  Sterimol/B3: 3.45088
  Sterimol/B4: 8.92937  Sterimol/L: 15.6444 
 
 Surface and Volume Properties
  Accessible surface: 602.397  Positive charged surface: 363.654  Negative charged surface: 229.235  Volume: 328.625
  Hydrophobic surface: 463.35  Hydrophilic surface: 139.047
 
 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


MMs02552856
OAKWOOD-ZINC04299262