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PUBCHEM-ZINC06158065

 MMsINC code: MMs03569083
Type: Neutral
Formula: C7H10N2O3
SMILES:   O=C1NNC(=CC1)CCC(O)=O
InChI:   InChI=1/C7H10N2O3/c10-6-3-1-5(8-9-6)2-4-7(11)12/h1,8H,2-4H2,(H,9,10)(H,11,12)

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Potential Energy
Epot(MMFF94)=26.1742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.168 g/mol  logS: 0.17779  SlogP: -0.2404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962438  Sterimol/B1: 2.49655  Sterimol/B2: 2.73589  Sterimol/B3: 3.20975
  Sterimol/B4: 4.66872  Sterimol/L: 12.3002 
 
 Surface and Volume Properties
  Accessible surface: 355.64  Positive charged surface: 236.628  Negative charged surface: 119.012  Volume: 150.875
  Hydrophobic surface: 137.679  Hydrophilic surface: 217.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03569084
PUBCHEM-ZINC06158065