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ACROSORGANICS-ZINC01692500

 MMsINC code: MMs00011140
Type: Neutral
Formula: C9H12O
SMILES:   Oc1ccc(cc1)CCC
InChI:   InChI=1/C9H12O/c1-2-3-8-4-6-9(10)7-5-8/h4-7,10H,2-3H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.5688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.194 g/mol  logS: -2.52729  SlogP: 2.34467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623399  Sterimol/B1: 2.42249  Sterimol/B2: 3.0043  Sterimol/B3: 3.62066
  Sterimol/B4: 3.6226  Sterimol/L: 11.7667 
 
 Surface and Volume Properties
  Accessible surface: 347.544  Positive charged surface: 224.092  Negative charged surface: 123.452  Volume: 152.125
  Hydrophobic surface: 273.234  Hydrophilic surface: 74.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.