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NCID-ZINC05120898

MMsINC code: MMs02443105

Type: Neutral
Formula: C18H14O6
SMILES:   Oc1c2c(C(=O)c3c(cccc3)C2=O)c(O)cc1CCCC(O)=O
InChI:   InChI=1/C18H14O6/c19-12-8-9(4-3-7-13(20)21)16(22)15-14(12)17(23)10-5-1-2-6-11(10)18(15)24/h1-2,5-6,8,19,22H,3-4,7H2,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.6054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.304 g/mol  logS: -3.27566  SlogP: 2.28047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420896  Sterimol/B1: 3.26126  Sterimol/B2: 3.89261  Sterimol/B3: 4.00333
  Sterimol/B4: 5.78638  Sterimol/L: 17.2899 
 
 Surface and Volume Properties
  Accessible surface: 540.115  Positive charged surface: 318.192  Negative charged surface: 221.923  Volume: 289.125
  Hydrophobic surface: 306.751  Hydrophilic surface: 233.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02443106
NCID-ZINC05120898