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PUBCHEM-ZINC06458815

 MMsINC code: MMs03745899
Type: Tautomer
Formula: C14H13NO4
SMILES:   Oc1ccc(cc1)\C=C\1/N=C(C)C(C(OC)=O)C/1=O
InChI:   InChI=1/C14H13NO4/c1-8-12(14(18)19-2)13(17)11(15-8)7-9-3-5-10(16)6-4-9/h3-7,12,16H,1-2H3/b11-7+/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.261 g/mol  logS: -2.64618  SlogP: 1.5659  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.039564  Sterimol/B1: 2.4238  Sterimol/B2: 2.5365  Sterimol/B3: 3.38194
  Sterimol/B4: 7.92057  Sterimol/L: 13.0981 
 
 Surface and Volume Properties
  Accessible surface: 483.924  Positive charged surface: 315.831  Negative charged surface: 168.094  Volume: 240.25
  Hydrophobic surface: 361.834  Hydrophilic surface: 122.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs03745898
PUBCHEM-ZINC06458815