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LOPAC-ZINC02385763

 MMsINC code: MMs02125639
Type: Ionized
Formula: C10H15N2O4-
SMILES:   O1NC(=O)C(CC(N)C(=O)[O-])=C1C(C)(C)C
InChI:   InChI=1/C10H16N2O4/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)/p-1/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=41.4924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.24 g/mol  logS: -1.06793  SlogP: -1.1847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218066  Sterimol/B1: 2.34294  Sterimol/B2: 2.7385  Sterimol/B3: 4.18146
  Sterimol/B4: 6.89492  Sterimol/L: 11.4092 
 
 Surface and Volume Properties
  Accessible surface: 410.734  Positive charged surface: 242.211  Negative charged surface: 168.522  Volume: 210.125
  Hydrophobic surface: 163.047  Hydrophilic surface: 247.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs02125638
LOPAC-ZINC02385763