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PUBCHEM-ZINC02003071

 MMsINC code: MMs02844725
Type: Neutral
Formula: C9H9NO
SMILES:   O(n1c2c(cccc2)cc1)C
InChI:   InChI=1/C9H9NO/c1-11-10-7-6-8-4-2-3-5-9(8)10/h2-7H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.6859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.177 g/mol  logS: -1.70157  SlogP: 1.6997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128197  Sterimol/B1: 2.37248  Sterimol/B2: 2.37663  Sterimol/B3: 3.28128
  Sterimol/B4: 5.13002  Sterimol/L: 11.191 
 
 Surface and Volume Properties
  Accessible surface: 340.838  Positive charged surface: 205.314  Negative charged surface: 129.865  Volume: 151
  Hydrophobic surface: 313.454  Hydrophilic surface: 27.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.