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NCID-ZINC05566893

 MMsINC code: MMs02475743
Type: Neutral
Formula: C9H17NO2
SMILES:   O1N2C(CC1CCO)CCCC2
InChI:   InChI=1/C9H17NO2/c11-6-4-9-7-8-3-1-2-5-10(8)12-9/h8-9,11H,1-7H2/t8-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -0.61004  SlogP: 0.9272  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.081258  Sterimol/B1: 2.57248  Sterimol/B2: 3.42455  Sterimol/B3: 3.42746
  Sterimol/B4: 4.32899  Sterimol/L: 12.6156 
 
 Surface and Volume Properties
  Accessible surface: 382.273  Positive charged surface: 318.08  Negative charged surface: 64.1932  Volume: 176.875
  Hydrophobic surface: 323.518  Hydrophilic surface: 58.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.