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CHEMBRIDGE-ZINC02473742

 MMsINC code: MMs00709986
Type: Neutral
Formula: C9H16N2O3
SMILES:   O=C1NC(CCCCC(O)=O)C(N1)C
InChI:   InChI=1/C9H16N2O3/c1-6-7(11-9(14)10-6)4-2-3-5-8(12)13/h6-7H,2-5H2,1H3,(H,12,13)(H2,10,11,14)/t6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=1.75589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.238 g/mol  logS: -0.56345  SlogP: 0.7013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671548  Sterimol/B1: 2.07632  Sterimol/B2: 2.85008  Sterimol/B3: 3.45214
  Sterimol/B4: 5.94515  Sterimol/L: 13.7633 
 
 Surface and Volume Properties
  Accessible surface: 416.612  Positive charged surface: 288.529  Negative charged surface: 128.083  Volume: 191.75
  Hydrophobic surface: 191.343  Hydrophilic surface: 225.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs00709987
CHEMBRIDGE-ZINC02473742