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NCID-ZINC02035230

 MMsINC code: MMs02378816
Type: Neutral
Formula: C9H17NO2
SMILES:   OC(=O)C1NCCCCCCC1
InChI:   InChI=1/C9H17NO2/c11-9(12)8-6-4-2-1-3-5-7-10-8/h8,10H,1-7H2,(H,11,12)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -1.33968  SlogP: 1.3834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22961  Sterimol/B1: 2.65371  Sterimol/B2: 3.35237  Sterimol/B3: 3.66443
  Sterimol/B4: 4.74725  Sterimol/L: 10.3418 
 
 Surface and Volume Properties
  Accessible surface: 358.656  Positive charged surface: 270.08  Negative charged surface: 88.5765  Volume: 176.875
  Hydrophobic surface: 252.416  Hydrophilic surface: 106.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.