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PUBCHEM-ZINC06069334

 MMsINC code: MMs03522235
Type: Neutral
Formula: C25H22O4
SMILES:   O(C(=O)C)C1C=Cc2c(ccc3c2c(c2c4c3CCc4ccc2)C)C1OC(=O)C
InChI:   InChI=1/C25H22O4/c1-13-17-6-4-5-16-7-8-19(24(16)17)18-9-10-21-20(23(13)18)11-12-22(28-14(2)26)25(21)29-15(3)27/h4-6,9-12,22,25H,7-8H2,1-3H3/t22-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.447 g/mol  logS: -7.8932  SlogP: 5.05816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149695  Sterimol/B1: 2.55635  Sterimol/B2: 3.4555  Sterimol/B3: 5.96488
  Sterimol/B4: 8.47567  Sterimol/L: 14.9196 
 
 Surface and Volume Properties
  Accessible surface: 638.708  Positive charged surface: 380.318  Negative charged surface: 237.94  Volume: 372.5
  Hydrophobic surface: 560.76  Hydrophilic surface: 77.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.