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PUBCHEM-ZINC04100547

 MMsINC code: MMs03091558
Type: Neutral
Formula: C10H13NO
SMILES:   OC1CCc2c(cccc2)C1N
InChI:   InChI=1/C10H13NO/c11-10-8-4-2-1-3-7(8)5-6-9(10)12/h1-4,9-10,12H,5-6,11H2/t9-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.22 g/mol  logS: -1.2329  SlogP: 1.08897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148595  Sterimol/B1: 3.02657  Sterimol/B2: 3.32755  Sterimol/B3: 3.36955
  Sterimol/B4: 5.31984  Sterimol/L: 9.7374 
 
 Surface and Volume Properties
  Accessible surface: 348.304  Positive charged surface: 233.171  Negative charged surface: 115.134  Volume: 168
  Hydrophobic surface: 262.835  Hydrophilic surface: 85.469
 
 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


MMs03091559
PUBCHEM-ZINC04100547