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PUBCHEM-ZINC06116968

 MMsINC code: MMs03545956
Type: Neutral
Formula: C20H16O4
SMILES:   OC12c3c(-c4c(cccc4)C1O)ccc1c3c(ccc1)C(O)C2O
InChI:   InChI=1/C20H16O4/c21-17-14-7-3-4-10-8-9-12-11-5-1-2-6-13(11)18(22)20(24,19(17)23)16(12)15(10)14/h1-9,17-19,21-24H/t17-,18-,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.344 g/mol  logS: -5.09734  SlogP: 2.6518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842683  Sterimol/B1: 3.01367  Sterimol/B2: 4.14056  Sterimol/B3: 4.26338
  Sterimol/B4: 6.74629  Sterimol/L: 14.0903 
 
 Surface and Volume Properties
  Accessible surface: 498.508  Positive charged surface: 287.358  Negative charged surface: 193.867  Volume: 292.125
  Hydrophobic surface: 358.224  Hydrophilic surface: 140.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03545957
PUBCHEM-ZINC06116968