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NCID-ZINC04683029

 MMsINC code: MMs02392664
Type: Neutral
Formula: C10H19NO2
SMILES:   O(C(=O)C)C1CCCC(CN)C1C
InChI:   InChI=1/C10H19NO2/c1-7-9(6-11)4-3-5-10(7)13-8(2)12/h7,9-10H,3-6,11H2,1-2H3/t7-,9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=23.5365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.267 g/mol  logS: -0.93145  SlogP: 1.313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248651  Sterimol/B1: 1.9831  Sterimol/B2: 2.53093  Sterimol/B3: 4.57886
  Sterimol/B4: 6.75069  Sterimol/L: 11.4836 
 
 Surface and Volume Properties
  Accessible surface: 397.702  Positive charged surface: 294.046  Negative charged surface: 103.657  Volume: 196.625
  Hydrophobic surface: 289.975  Hydrophilic surface: 107.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02392665
NCID-ZINC04683029