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PUBCHEM-ZINC02127041

 MMsINC code: MMs02874024
Type: Neutral
Formula: C18H18N2O6
SMILES:   o1cccc1C(=O)N\C(=C\c1ccc(OC)cc1)\C(=O)NCCC(O)=O
InChI:   InChI=1/C18H18N2O6/c1-25-13-6-4-12(5-7-13)11-14(17(23)19-9-8-16(21)22)20-18(24)15-3-2-10-26-15/h2-7,10-11H,8-9H2,1H3,(H,19,23)(H,20,24)(H,21,22)/b14-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.35 g/mol  logS: -3.72256  SlogP: 1.65  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784416  Sterimol/B1: 2.36204  Sterimol/B2: 3.3494  Sterimol/B3: 5.10393
  Sterimol/B4: 8.35368  Sterimol/L: 17.5119 
 
 Surface and Volume Properties
  Accessible surface: 610.92  Positive charged surface: 372.942  Negative charged surface: 237.978  Volume: 324.625
  Hydrophobic surface: 428.498  Hydrophilic surface: 182.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02874025
PUBCHEM-ZINC02127041