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ACROSORGANICS-ZINC01571261

 MMsINC code: MMs00009304
Type: Neutral
Formula: C9H12O
SMILES:   OCCCc1ccccc1
InChI:   InChI=1/C9H12O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.6341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.194 g/mol  logS: -1.41914  SlogP: 1.61147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744166  Sterimol/B1: 2.57873  Sterimol/B2: 3.26262  Sterimol/B3: 3.61748
  Sterimol/B4: 3.61788  Sterimol/L: 12.0724 
 
 Surface and Volume Properties
  Accessible surface: 351.376  Positive charged surface: 231.377  Negative charged surface: 119.999  Volume: 154
  Hydrophobic surface: 296.544  Hydrophilic surface: 54.832
 
 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.