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NCID-ZINC01627100

 MMsINC code: MMs02273403
Type: Neutral
Formula: C9H12O
SMILES:   O(C)c1cc(ccc1)CC
InChI:   InChI=1/C9H12O/c1-3-8-5-4-6-9(7-8)10-2/h4-7H,3H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.194 g/mol  logS: -2.4244  SlogP: 2.25757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666387  Sterimol/B1: 2.11651  Sterimol/B2: 2.68822  Sterimol/B3: 3.45383
  Sterimol/B4: 5.05348  Sterimol/L: 11.4438 
 
 Surface and Volume Properties
  Accessible surface: 350.295  Positive charged surface: 243.014  Negative charged surface: 107.281  Volume: 152.5
  Hydrophobic surface: 316.392  Hydrophilic surface: 33.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.