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NCID-ZINC01732015

 MMsINC code: MMs02354777
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-/m1/s1

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Potential Energy
Epot(MMFF94)=15.9537 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: 0.114581  Sterimol/B1: 2.77722  Sterimol/B2: 3.33576  Sterimol/B3: 3.9815
  Sterimol/B4: 4.5095  Sterimol/L: 11.3106 
 
 Surface and Volume Properties
  Accessible surface: 361.582  Positive charged surface: 265.827  Negative charged surface: 95.7549  Volume: 162.625
  Hydrophobic surface: 269.189  Hydrophilic surface: 92.393
 
 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


MMs02354778
NCID-ZINC01732015