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PUBCHEM-ZINC06904433

 MMsINC code: MMs03895159
Type: Neutral
Formula: C9H19NO2
SMILES:   OCC1CC(CC(C1)CO)CN
InChI:   InChI=1/C9H19NO2/c10-4-7-1-8(5-11)3-9(2-7)6-12/h7-9,11-12H,1-6,10H2/t8-,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.256 g/mol  logS: 0.14004  SlogP: -0.0378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225355  Sterimol/B1: 2.48481  Sterimol/B2: 3.19895  Sterimol/B3: 3.95539
  Sterimol/B4: 5.59815  Sterimol/L: 10.5606 
 
 Surface and Volume Properties
  Accessible surface: 379.334  Positive charged surface: 319.603  Negative charged surface: 59.7318  Volume: 179.375
  Hydrophobic surface: 222.99  Hydrophilic surface: 156.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03895160
PUBCHEM-ZINC06904433