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PUBCHEM-ZINC05762247

 MMsINC code: MMs03375602
Type: Neutral
Formula: C25H26O3
SMILES:   O(C)c1ccc(cc1C1(CCCCC1)C)-c1cc2c(cc(cc2)C(O)=O)cc1
InChI:   InChI=1/C25H26O3/c1-25(12-4-3-5-13-25)22-16-20(10-11-23(22)28-2)18-6-7-19-15-21(24(26)27)9-8-17(19)14-18/h6-11,14-16H,3-5,12-13H2,1-2H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.48 g/mol  logS: -8.85867  SlogP: 6.4354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294413  Sterimol/B1: 2.36616  Sterimol/B2: 4.87167  Sterimol/B3: 5.24242
  Sterimol/B4: 5.85293  Sterimol/L: 18.7037 
 
 Surface and Volume Properties
  Accessible surface: 639.839  Positive charged surface: 393.928  Negative charged surface: 223.126  Volume: 377.25
  Hydrophobic surface: 527.029  Hydrophilic surface: 112.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03375603
PUBCHEM-ZINC05762247