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AURORAFEINCHEMIE-ZINC04083604

 MMsINC code: MMs00467510
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/t7-,8+,9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.7057 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: 0.116258  Sterimol/B1: 2.6067  Sterimol/B2: 2.91284  Sterimol/B3: 3.08356
  Sterimol/B4: 7.00215  Sterimol/L: 11.5283 
 
 Surface and Volume Properties
  Accessible surface: 386.976  Positive charged surface: 330.814  Negative charged surface: 56.1619  Volume: 184.375
  Hydrophobic surface: 229.455  Hydrophilic surface: 157.521
 
 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


MMs00467511
AURORAFEINCHEMIE-ZINC04083604