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NCID-ZINC01732016

 MMsINC code: MMs02354779
Type: Neutral
Formula: C8H15NO2
SMILES:   O(C(=O)C)C1CCCCC1N
InChI:   InChI=1/C8H15NO2/c1-6(10)11-8-5-3-2-4-7(8)9/h7-8H,2-5,9H2,1H3/t7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.0207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.213 g/mol  logS: -0.65335  SlogP: 0.8194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105408  Sterimol/B1: 2.79546  Sterimol/B2: 3.27076  Sterimol/B3: 3.84777
  Sterimol/B4: 4.61537  Sterimol/L: 11.3122 
 
 Surface and Volume Properties
  Accessible surface: 359.772  Positive charged surface: 261.334  Negative charged surface: 98.4384  Volume: 163
  Hydrophobic surface: 270.515  Hydrophilic surface: 89.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02354780
NCID-ZINC01732016