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ASINEX-ZINC04955439

 MMsINC code: MMs00412927
Type: Neutral
Formula: C9H17NO
SMILES:   OC1C2C(NCC1)CCCC2
InChI:   InChI=1/C9H17NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h7-11H,1-6H2/t7-,8+,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.1198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.241 g/mol  logS: -0.85125  SlogP: 0.8994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265604  Sterimol/B1: 2.50068  Sterimol/B2: 2.57994  Sterimol/B3: 3.64352
  Sterimol/B4: 5.02588  Sterimol/L: 9.71515 
 
 Surface and Volume Properties
  Accessible surface: 340.144  Positive charged surface: 285.96  Negative charged surface: 54.1844  Volume: 166
  Hydrophobic surface: 276.497  Hydrophilic surface: 63.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00412928
ASINEX-ZINC04955439