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IBS-ZINC04764377

MMsINC code: MMs01892081

Type: Neutral
Formula: C17H14O4
SMILES:   OC(=O)/C(=C\c1c2c(ccc1)cccc2)/C(=C\C(O)=O)/C
InChI:   InChI=1/C17H14O4/c1-11(9-16(18)19)15(17(20)21)10-13-7-4-6-12-5-2-3-8-14(12)13/h2-10H,1H3,(H,18,19)(H,20,21)/b11-9+,15-10+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=88.7066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.295 g/mol  logS: -4.57963  SlogP: 3.3387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149668  Sterimol/B1: 2.76277  Sterimol/B2: 4.27821  Sterimol/B3: 5.01796
  Sterimol/B4: 5.98293  Sterimol/L: 12.8273 
 
 Surface and Volume Properties
  Accessible surface: 490.752  Positive charged surface: 263.472  Negative charged surface: 217.526  Volume: 265.375
  Hydrophobic surface: 317.256  Hydrophilic surface: 173.496
 
 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


MMs01892082
IBS-ZINC04764377