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NCID-ZINC01703393

 MMsINC code: MMs02332441
Type: Neutral
Formula: C8H11NO4
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)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=44.5156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.179 g/mol  logS: -0.45361  SlogP: 0.8155  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.059101  Sterimol/B1: 2.70505  Sterimol/B2: 3.11692  Sterimol/B3: 3.86975
  Sterimol/B4: 5.10751  Sterimol/L: 11.855 
 
 Surface and Volume Properties
  Accessible surface: 381.238  Positive charged surface: 244.697  Negative charged surface: 136.54  Volume: 168.125
  Hydrophobic surface: 230.592  Hydrophilic surface: 150.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02332442
NCID-ZINC01703393