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PUBCHEM-ZINC06411992

 MMsINC code: MMs03715183
Type: Neutral
Formula: C25H26O3
SMILES:   O1C(=O)C(C(C2CC2)c2ccccc2)=C(O)C=C1C(Cc1ccccc1)CC
InChI:   InChI=1/C25H26O3/c1-2-18(15-17-9-5-3-6-10-17)22-16-21(26)24(25(27)28-22)23(20-13-14-20)19-11-7-4-8-12-19/h3-12,16,18,20,23,26H,2,13-15H2,1H3/t18-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.48 g/mol  logS: -6.92989  SlogP: 5.70187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227815  Sterimol/B1: 2.75025  Sterimol/B2: 3.42515  Sterimol/B3: 6.07996
  Sterimol/B4: 8.12303  Sterimol/L: 13.9697 
 
 Surface and Volume Properties
  Accessible surface: 636.116  Positive charged surface: 417.018  Negative charged surface: 219.098  Volume: 384.25
  Hydrophobic surface: 534.06  Hydrophilic surface: 102.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.