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CHEMBRIDGE-ZINC00771811

 MMsINC code: MMs00644473
Type: Neutral
Formula: C26H22O3
SMILES:   OC(=O)C1CC(=C(CC1C(=O)c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H22O3/c27-25(20-14-8-3-9-15-20)23-16-21(18-10-4-1-5-11-18)22(17-24(23)26(28)29)19-12-6-2-7-13-19/h1-15,23-24H,16-17H2,(H,28,29)/t23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.459 g/mol  logS: -5.17207  SlogP: 5.5911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205599  Sterimol/B1: 2.12133  Sterimol/B2: 4.24821  Sterimol/B3: 4.69164
  Sterimol/B4: 8.24533  Sterimol/L: 15.4628 
 
 Surface and Volume Properties
  Accessible surface: 628.253  Positive charged surface: 381.567  Negative charged surface: 246.686  Volume: 378.5
  Hydrophobic surface: 547.291  Hydrophilic surface: 80.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs00644474
CHEMBRIDGE-ZINC00771811