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PUBCHEM-ZINC04654760

 MMsINC code: MMs03147340
Type: Neutral
Formula: C20H14O7
SMILES:   OC1(Cc2c(c3c(cc2)C(=O)c2c(cccc2O)C3=O)C(=O)C1C(O)=O)C
InChI:   InChI=1/C20H14O7/c1-20(27)7-8-5-6-10-14(12(8)18(24)15(20)19(25)26)17(23)9-3-2-4-11(21)13(9)16(10)22/h2-6,15,21,27H,7H2,1H3,(H,25,26)/t15-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.325 g/mol  logS: -3.88882  SlogP: 1.35817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667863  Sterimol/B1: 3.28658  Sterimol/B2: 4.30055  Sterimol/B3: 4.77679
  Sterimol/B4: 5.23092  Sterimol/L: 15.3149 
 
 Surface and Volume Properties
  Accessible surface: 532.644  Positive charged surface: 311.166  Negative charged surface: 221.478  Volume: 307.5
  Hydrophobic surface: 292.108  Hydrophilic surface: 240.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03147341
PUBCHEM-ZINC04654760