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ENAMINE-ZINC04204566

 MMsINC code: MMs01533344
Type: Neutral
Formula: C13H14O3
SMILES:   OC(=O)CCC(=O)c1cc2CCCc2cc1
InChI:   InChI=1/C13H14O3/c14-12(6-7-13(15)16)11-5-4-9-2-1-3-10(9)8-11/h4-5,8H,1-3,6-7H2,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.252 g/mol  logS: -2.81049  SlogP: 2.22274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212725  Sterimol/B1: 2.56939  Sterimol/B2: 2.91994  Sterimol/B3: 3.04934
  Sterimol/B4: 4.86968  Sterimol/L: 15.4806 
 
 Surface and Volume Properties
  Accessible surface: 439.333  Positive charged surface: 281.971  Negative charged surface: 157.362  Volume: 213.25
  Hydrophobic surface: 310.807  Hydrophilic surface: 128.526
 
 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


MMs01533345
ENAMINE-ZINC04204566