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ACROSORGANICS-ZINC00388682

 MMsINC code: MMs00007106
Type: Neutral
Formula: C15H12O2
SMILES:   OC(=O)CC1c2c(-c3c1cccc3)cccc2
InChI:   InChI=1/C15H12O2/c16-15(17)9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14H,9H2,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.259 g/mol  logS: -3.72101  SlogP: 3.2736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558403  Sterimol/B1: 2.80192  Sterimol/B2: 3.19957  Sterimol/B3: 5.07343
  Sterimol/B4: 5.32315  Sterimol/L: 11.4071 
 
 Surface and Volume Properties
  Accessible surface: 423.847  Positive charged surface: 225.413  Negative charged surface: 188.757  Volume: 219.625
  Hydrophobic surface: 340.712  Hydrophilic surface: 83.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00007107
ACROSORGANICS-ZINC00388682