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NCID-ZINC01591300

 MMsINC code: MMs02246017
Type: Neutral
Formula: C20H16O7
SMILES:   O(C)c1c2c(ccc1)C(=O)C1=C(C(O)C(O)c3c1c(O)cc(c3)CO)C2=O
InChI:   InChI=1/C20H16O7/c1-27-12-4-2-3-9-14(12)19(25)16-15(17(9)23)13-10(18(24)20(16)26)5-8(7-21)6-11(13)22/h2-6,18,20-22,24,26H,7H2,1H3/t18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.341 g/mol  logS: -3.61321  SlogP: 1.4957  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0429691  Sterimol/B1: 3.08419  Sterimol/B2: 3.39247  Sterimol/B3: 4.1719
  Sterimol/B4: 6.14233  Sterimol/L: 16.6429 
 
 Surface and Volume Properties
  Accessible surface: 570.027  Positive charged surface: 388.997  Negative charged surface: 181.03  Volume: 318.5
  Hydrophobic surface: 332.715  Hydrophilic surface: 237.312
 
 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: no related molecules available.