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NCID-ZINC05503581

 MMsINC code: MMs02469264
Type: Tautomer
Formula: C14H19NO4
SMILES:   OC=1C(CC(CC=1C(=O)CC1CC(=O)NC1=O)C)C
InChI:   InChI=1/C14H19NO4/c1-7-3-8(2)13(18)10(4-7)11(16)5-9-6-12(17)15-14(9)19/h7-9,18H,3-6H2,1-2H3,(H,15,17,19)/t7-,8+,9+/m0/s1

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Potential Energy
Epot(MMFF94)=38.5156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.309 g/mol  logS: -1.68708  SlogP: 1.4864  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0802229  Sterimol/B1: 2.23252  Sterimol/B2: 3.05965  Sterimol/B3: 3.28652
  Sterimol/B4: 7.34215  Sterimol/L: 14.1755 
 
 Surface and Volume Properties
  Accessible surface: 484.138  Positive charged surface: 332.258  Negative charged surface: 151.879  Volume: 248.875
  Hydrophobic surface: 268.309  Hydrophilic surface: 215.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs02469263
NCID-ZINC05503581