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NCID-ZINC01591301

 MMsINC code: MMs02246018
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)=133.62 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: 0.0326462  Sterimol/B1: 2.45068  Sterimol/B2: 3.89463  Sterimol/B3: 4.09991
  Sterimol/B4: 6.04111  Sterimol/L: 16.8925 
 
 Surface and Volume Properties
  Accessible surface: 563.921  Positive charged surface: 385.849  Negative charged surface: 178.073  Volume: 317
  Hydrophobic surface: 337.556  Hydrophilic surface: 226.365
 
 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.