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PUBCHEM-ZINC06093223

 MMsINC code: MMs03539448
Type: Neutral
Formula: C9H11NO
SMILES:   Oc1ccc(cc1)C1CC1N
InChI:   InChI=1/C9H11NO/c10-9-5-8(9)6-1-3-7(11)4-2-6/h1-4,8-9,11H,5,10H2/t8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.193 g/mol  logS: -0.97449  SlogP: 1.2068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718215  Sterimol/B1: 2.47077  Sterimol/B2: 2.79292  Sterimol/B3: 3.11132
  Sterimol/B4: 5.00283  Sterimol/L: 11.5799 
 
 Surface and Volume Properties
  Accessible surface: 350.513  Positive charged surface: 224.106  Negative charged surface: 126.407  Volume: 156
  Hydrophobic surface: 213.604  Hydrophilic surface: 136.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03539449
PUBCHEM-ZINC06093223