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PUBCHEM-ZINC06092275

 MMsINC code: MMs03538371
Type: Neutral
Formula: C20H14O7
SMILES:   OC1C(O)C2c3c(C1=O)c(O)ccc3-c1c3c(C(=O)C=CC23O)c(O)cc1
InChI:   InChI=1/C20H14O7/c21-9-4-2-8-7-1-3-10(22)14-12(7)16(18(25)19(26)17(14)24)20(27)6-5-11(23)13(9)15(8)20/h1-6,16,18-19,21-22,25-27H/t16-,18+,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.325 g/mol  logS: -3.92505  SlogP: 1.0317  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0640773  Sterimol/B1: 2.76889  Sterimol/B2: 3.42351  Sterimol/B3: 3.50832
  Sterimol/B4: 8.132  Sterimol/L: 13.4641 
 
 Surface and Volume Properties
  Accessible surface: 515.911  Positive charged surface: 301.786  Negative charged surface: 206.773  Volume: 303.5
  Hydrophobic surface: 251.383  Hydrophilic surface: 264.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.