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ASINEX-ZINC02445944

 MMsINC code: MMs00271514
Type: Neutral
Formula: C12H17NO
SMILES:   O1CCc2c(cccc2)C1CNCC
InChI:   InChI=1/C12H17NO/c1-2-13-9-12-11-6-4-3-5-10(11)7-8-14-12/h3-6,12-13H,2,7-9H2,1H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.274 g/mol  logS: -1.7791  SlogP: 2.00537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559288  Sterimol/B1: 2.93405  Sterimol/B2: 3.11173  Sterimol/B3: 4.89573
  Sterimol/B4: 5.0024  Sterimol/L: 13.28 
 
 Surface and Volume Properties
  Accessible surface: 425.062  Positive charged surface: 313.704  Negative charged surface: 111.359  Volume: 207.125
  Hydrophobic surface: 376.415  Hydrophilic surface: 48.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00271515
ASINEX-ZINC02445944