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NCID-ZINC04202458

 MMsINC code: MMs02383013
Type: Neutral
Formula: C9H17NO2
SMILES:   OC(=O)C1(N)CCCCCCC1
InChI:   InChI=1/C9H17NO2/c10-9(8(11)12)6-4-2-1-3-5-7-9/h1-7,10H2,(H,11,12)

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Potential Energy
Epot(MMFF94)=67.5621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -1.77932  SlogP: 1.5128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283737  Sterimol/B1: 3.39152  Sterimol/B2: 3.3948  Sterimol/B3: 4.03664
  Sterimol/B4: 4.27153  Sterimol/L: 10.553 
 
 Surface and Volume Properties
  Accessible surface: 349.199  Positive charged surface: 257.131  Negative charged surface: 92.0675  Volume: 172.5
  Hydrophobic surface: 231.268  Hydrophilic surface: 117.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.