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IBS-ZINC00491326

 MMsINC code: MMs01738496
Type: Neutral
Formula: C20H16O3
SMILES:   O1c2c(ccc(C)c2C)C(=CC1=O)c1oc2c(cccc2)c1C
InChI:   InChI=1/C20H16O3/c1-11-8-9-15-16(10-18(21)23-19(15)12(11)2)20-13(3)14-6-4-5-7-17(14)22-20/h4-10H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.345 g/mol  logS: -6.9416  SlogP: 4.52605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616094  Sterimol/B1: 2.26192  Sterimol/B2: 3.09485  Sterimol/B3: 3.98037
  Sterimol/B4: 7.87992  Sterimol/L: 15.2865 
 
 Surface and Volume Properties
  Accessible surface: 537.272  Positive charged surface: 302.001  Negative charged surface: 230.124  Volume: 297.25
  Hydrophobic surface: 470.228  Hydrophilic surface: 67.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.