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MICROSOURCE-ZINC03872987

 MMsINC code: MMs02188195
Type: Neutral
Formula: C10H15NO4
SMILES:   OC(=O)C1NCC(C(C)=C)C1CC(O)=O
InChI:   InChI=1/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=47.4933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.233 g/mol  logS: -0.35281  SlogP: 0.326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272433  Sterimol/B1: 2.4485  Sterimol/B2: 2.63376  Sterimol/B3: 5.03233
  Sterimol/B4: 6.90381  Sterimol/L: 10.9406 
 
 Surface and Volume Properties
  Accessible surface: 398.934  Positive charged surface: 257.613  Negative charged surface: 141.321  Volume: 198.625
  Hydrophobic surface: 180.575  Hydrophilic surface: 218.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02188196
MICROSOURCE-ZINC03872987