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NCID-ZINC01707769

 MMsINC code: MMs02335888
Type: Ionized
Formula: C7H10NO4-
SMILES:   O(C(=O)C)C1CC(NC1)C(=O)[O-]
InChI:   InChI=1/C7H11NO4/c1-4(9)12-5-2-6(7(10)11)8-3-5/h5-6,8H,2-3H2,1H3,(H,10,11)/p-1/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=36.3436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.16 g/mol  logS: -0.37991  SlogP: -1.9701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135907  Sterimol/B1: 2.89211  Sterimol/B2: 3.18222  Sterimol/B3: 3.71358
  Sterimol/B4: 4.07061  Sterimol/L: 11.1682 
 
 Surface and Volume Properties
  Accessible surface: 353.705  Positive charged surface: 216.311  Negative charged surface: 137.393  Volume: 153.125
  Hydrophobic surface: 204.624  Hydrophilic surface: 149.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02335887
NCID-ZINC01707769