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ASINEX-ZINC04713440

 MMsINC code: MMs00362940
Type: Neutral
Formula: C9H19NO
SMILES:   OCC1CC(CC(C1)C)CN
InChI:   InChI=1/C9H19NO/c1-7-2-8(5-10)4-9(3-7)6-11/h7-9,11H,2-6,10H2,1H3/t7-,8+,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -1.01661  SlogP: 0.9898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248663  Sterimol/B1: 2.05814  Sterimol/B2: 2.90366  Sterimol/B3: 3.55721
  Sterimol/B4: 6.78775  Sterimol/L: 10.361 
 
 Surface and Volume Properties
  Accessible surface: 366.153  Positive charged surface: 300.593  Negative charged surface: 65.5594  Volume: 173.875
  Hydrophobic surface: 238.646  Hydrophilic surface: 127.507
 
 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


MMs00362941
ASINEX-ZINC04713440