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NCID-ZINC04984017

 MMsINC code: MMs02424097
Type: Neutral
Formula: C9H17NO
SMILES:   OC1CC2C(NCCC2)CC1
InChI:   InChI=1/C9H17NO/c11-8-3-4-9-7(6-8)2-1-5-10-9/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)=10.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.241 g/mol  logS: -0.5378  SlogP: 0.8994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188684  Sterimol/B1: 2.84855  Sterimol/B2: 3.40042  Sterimol/B3: 3.49072
  Sterimol/B4: 4.49553  Sterimol/L: 9.81137 
 
 Surface and Volume Properties
  Accessible surface: 343.016  Positive charged surface: 288.879  Negative charged surface: 54.1371  Volume: 166.75
  Hydrophobic surface: 280.362  Hydrophilic surface: 62.654
 
 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


MMs02424098
NCID-ZINC04984017