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IBS-ZINC02135109

 MMsINC code: MMs01793768
Type: Neutral
Formula: C18H16O4
SMILES:   O\1c2c(ccc(OC)c2C)C(=O)/C/1=C\c1ccc(OC)cc1
InChI:   InChI=1/C18H16O4/c1-11-15(21-3)9-8-14-17(19)16(22-18(11)14)10-12-4-6-13(20-2)7-5-12/h4-10H,1-3H3/b16-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.322 g/mol  logS: -4.80972  SlogP: 3.62842  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00744733  Sterimol/B1: 2.15801  Sterimol/B2: 2.52678  Sterimol/B3: 2.63821
  Sterimol/B4: 7.66765  Sterimol/L: 17.2377 
 
 Surface and Volume Properties
  Accessible surface: 537.189  Positive charged surface: 362.467  Negative charged surface: 174.722  Volume: 285.625
  Hydrophobic surface: 478.509  Hydrophilic surface: 58.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01793769
IBS-ZINC02135109