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PUBCHEM-ZINC06412110

 MMsINC code: MMs03715307
Type: Neutral
Formula: C23H28O3
SMILES:   O1C2=C(CCCCCC2CC)C(O)=C(C(C2CC2)c2ccccc2)C1=O
InChI:   InChI=1/C23H28O3/c1-2-15-9-5-4-8-12-18-21(24)20(23(25)26-22(15)18)19(17-13-14-17)16-10-6-3-7-11-16/h3,6-7,10-11,15,17,19,24H,2,4-5,8-9,12-14H2,1H3/t15-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.474 g/mol  logS: -6.8883  SlogP: 5.7935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232295  Sterimol/B1: 2.6123  Sterimol/B2: 2.94705  Sterimol/B3: 6.60921
  Sterimol/B4: 6.63532  Sterimol/L: 14.2102 
 
 Surface and Volume Properties
  Accessible surface: 598.898  Positive charged surface: 391.322  Negative charged surface: 207.576  Volume: 357.875
  Hydrophobic surface: 486.634  Hydrophilic surface: 112.264
 
 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.