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OAKWOOD-ZINC04312748

 MMsINC code: MMs02553007
Type: Neutral
Formula: C7H10N2O4
SMILES:   O=C1N(C)C(=O)N(C)C1CC(O)=O
InChI:   InChI=1/C7H10N2O4/c1-8-4(3-5(10)11)6(12)9(2)7(8)13/h4H,3H2,1-2H3,(H,10,11)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=-12.7429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.167 g/mol  logS: 0.19374  SlogP: -0.6465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107241  Sterimol/B1: 1.969  Sterimol/B2: 2.9511  Sterimol/B3: 3.00061
  Sterimol/B4: 6.67061  Sterimol/L: 10.8159 
 
 Surface and Volume Properties
  Accessible surface: 361.436  Positive charged surface: 263.774  Negative charged surface: 97.6628  Volume: 160.5
  Hydrophobic surface: 199.731  Hydrophilic surface: 161.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02553008
OAKWOOD-ZINC04312748