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CHEMBRIDGE-ZINC02829102

 MMsINC code: MMs00721693
Type: Neutral
Formula: C14H19NO4
SMILES:   O(CC=C)CCNC(=O)C1C2CC(C=C2)C1C(O)=O
InChI:   InChI=1/C14H19NO4/c1-2-6-19-7-5-15-13(16)11-9-3-4-10(8-9)12(11)14(17)18/h2-4,9-12H,1,5-8H2,(H,15,16)(H,17,18)/t9-,10+,11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=51.5143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.309 g/mol  logS: -0.74246  SlogP: 0.8281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110735  Sterimol/B1: 3.39773  Sterimol/B2: 3.6853  Sterimol/B3: 5.00338
  Sterimol/B4: 6.1984  Sterimol/L: 14.6361 
 
 Surface and Volume Properties
  Accessible surface: 517.916  Positive charged surface: 358.617  Negative charged surface: 159.299  Volume: 258.125
  Hydrophobic surface: 315.489  Hydrophilic surface: 202.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00721694
CHEMBRIDGE-ZINC02829102