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IBS-ZINC00490856

MMsINC code: MMs01738342

Type: Neutral
Formula: C17H12O5
SMILES:   O\1c2c(ccc(O)c2)C(=O)/C/1=C\c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C17H12O5/c1-21-17(20)11-4-2-10(3-5-11)8-15-16(19)13-7-6-12(18)9-14(13)22-15/h2-9,18H,1H3/b15-8+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=95.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.278 g/mol  logS: -4.56827  SlogP: 2.795  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0195231  Sterimol/B1: 2.46526  Sterimol/B2: 2.70091  Sterimol/B3: 2.84525
  Sterimol/B4: 6.50264  Sterimol/L: 17.4647 
 
 Surface and Volume Properties
  Accessible surface: 531.966  Positive charged surface: 331.589  Negative charged surface: 200.377  Volume: 267.125
  Hydrophobic surface: 412.999  Hydrophilic surface: 118.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.