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NCID-ZINC05103590

 MMsINC code: MMs02439964
Type: Neutral
Formula: C18H14O4
SMILES:   OC(=O)/C(=C/c1ccccc1)/C(=C\c1ccccc1)/C(O)=O
InChI:   InChI=1/C18H14O4/c19-17(20)15(11-13-7-3-1-4-8-13)16(18(21)22)12-14-9-5-2-6-10-14/h1-12H,(H,19,20)(H,21,22)/b15-11-,16-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.306 g/mol  logS: -4.14884  SlogP: 3.3228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16965  Sterimol/B1: 2.53184  Sterimol/B2: 3.47065  Sterimol/B3: 3.89809
  Sterimol/B4: 9.2965  Sterimol/L: 12.2967 
 
 Surface and Volume Properties
  Accessible surface: 496.159  Positive charged surface: 280.666  Negative charged surface: 215.494  Volume: 278.5
  Hydrophobic surface: 350.448  Hydrophilic surface: 145.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02439965
NCID-ZINC05103590