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NCID-ZINC02032278

 MMsINC code: MMs02378615
Type: Neutral
Formula: C9H8O
SMILES:   OC1C=Cc2c1cccc2
InChI:   InChI=1/C9H8O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-6,9-10H/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.162 g/mol  logS: -1.78412  SlogP: 1.8423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409062  Sterimol/B1: 2.56206  Sterimol/B2: 2.74438  Sterimol/B3: 3.77271
  Sterimol/B4: 4.33545  Sterimol/L: 9.687 
 
 Surface and Volume Properties
  Accessible surface: 318.116  Positive charged surface: 182.976  Negative charged surface: 135.139  Volume: 135.5
  Hydrophobic surface: 251.572  Hydrophilic surface: 66.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.