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CHEMDIV-ZINC03899714

 MMsINC code: MMs00918229
Type: Tautomer
Formula: C16H15NO4
SMILES:   O=C1c2[nH]c3c(c2CCC1C(=O)C(OCC)=O)cccc3
InChI:   InChI=1/C16H15NO4/c1-2-21-16(20)15(19)11-8-7-10-9-5-3-4-6-12(9)17-13(10)14(11)18/h3-6,11,17H,2,7-8H2,1H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.299 g/mol  logS: -3.34146  SlogP: 2.04517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111782  Sterimol/B1: 2.38153  Sterimol/B2: 2.86493  Sterimol/B3: 4.78428
  Sterimol/B4: 6.69697  Sterimol/L: 15.889 
 
 Surface and Volume Properties
  Accessible surface: 512.929  Positive charged surface: 306.671  Negative charged surface: 200.267  Volume: 261.75
  Hydrophobic surface: 362.236  Hydrophilic surface: 150.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00918228
CHEMDIV-ZINC03899714