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NCID-ZINC01703393

 MMsINC code: MMs02332442
Type: Ionized
Formula: C8H10NO4-
SMILES:   O(C=C)C(=O)N1CCCC1C(=O)[O-]
InChI:   InChI=1/C8H11NO4/c1-2-13-8(12)9-5-3-4-6(9)7(10)11/h2,6H,1,3-5H2,(H,10,11)/p-1/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=37.4947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.171 g/mol  logS: -0.71406  SlogP: -0.5192  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0758592  Sterimol/B1: 2.98339  Sterimol/B2: 3.44634  Sterimol/B3: 3.57627
  Sterimol/B4: 5.0299  Sterimol/L: 11.7838 
 
 Surface and Volume Properties
  Accessible surface: 377.508  Positive charged surface: 210.863  Negative charged surface: 166.645  Volume: 166.25
  Hydrophobic surface: 223.632  Hydrophilic surface: 153.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02332441
NCID-ZINC01703393