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OAKWOOD-ZINC02378640

 MMsINC code: MMs02543413
Type: Neutral
Formula: C11H12O3
SMILES:   OC(=O)CCC(=O)c1cc(ccc1)C
InChI:   InChI=1/C11H12O3/c1-8-3-2-4-9(7-8)10(12)5-6-11(13)14/h2-4,7H,5-6H2,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.214 g/mol  logS: -1.92339  SlogP: 2.04252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166127  Sterimol/B1: 2.37763  Sterimol/B2: 2.51226  Sterimol/B3: 2.57893
  Sterimol/B4: 5.56572  Sterimol/L: 14.2664 
 
 Surface and Volume Properties
  Accessible surface: 407.656  Positive charged surface: 239.015  Negative charged surface: 168.64  Volume: 188.875
  Hydrophobic surface: 276.183  Hydrophilic surface: 131.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02543414
OAKWOOD-ZINC02378640