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CHEMBRIDGE-ZINC02829102

 MMsINC code: MMs00721694
Type: Ionized
Formula: C14H18NO4-
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)/p-1/t9-,10+,11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=32.7738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.301 g/mol  logS: -1.00291  SlogP: -0.5066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156844  Sterimol/B1: 2.50649  Sterimol/B2: 3.76262  Sterimol/B3: 5.40745
  Sterimol/B4: 7.18842  Sterimol/L: 13.7396 
 
 Surface and Volume Properties
  Accessible surface: 493.451  Positive charged surface: 322.784  Negative charged surface: 170.668  Volume: 255
  Hydrophobic surface: 304.297  Hydrophilic surface: 189.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00721693
CHEMBRIDGE-ZINC02829102