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NANOSIN-ZINC04746015

 MMsINC code: MMs02210914
Type: Neutral
Formula: C11H18N2O3
SMILES:   O=C1NC(=O)N(C=C1C)COCCC(C)C
InChI:   InChI=1/C11H18N2O3/c1-8(2)4-5-16-7-13-6-9(3)10(14)12-11(13)15/h6,8H,4-5,7H2,1-3H3,(H,12,14,15)

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Potential Energy
Epot(MMFF94)=-4.37106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.276 g/mol  logS: -1.73157  SlogP: 1.4622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126801  Sterimol/B1: 2.2522  Sterimol/B2: 2.92476  Sterimol/B3: 4.2918
  Sterimol/B4: 6.63638  Sterimol/L: 12.9501 
 
 Surface and Volume Properties
  Accessible surface: 464.169  Positive charged surface: 316.524  Negative charged surface: 147.645  Volume: 223.625
  Hydrophobic surface: 286.82  Hydrophilic surface: 177.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.