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PUBCHEM-ZINC06200153

 MMsINC code: MMs03607578
Type: Neutral
Formula: C26H32O2
SMILES:   O(Cc1ccccc1)C1CCC2C3C(CCC12C)C1(C(=CC(=O)C=C1)CC3)C
InChI:   InChI=1/C26H32O2/c1-25-14-12-20(27)16-19(25)8-9-21-22-10-11-24(26(22,2)15-13-23(21)25)28-17-18-6-4-3-5-7-18/h3-7,12,14,16,21-24H,8-11,13,15,17H2,1-2H3/t21-,22+,23+,24+,25-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.54 g/mol  logS: -6.99928  SlogP: 6.1461  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.1046  Sterimol/B1: 3.00959  Sterimol/B2: 5.01628  Sterimol/B3: 5.02499
  Sterimol/B4: 5.25655  Sterimol/L: 17.0075 
 
 Surface and Volume Properties
  Accessible surface: 633.483  Positive charged surface: 411.842  Negative charged surface: 221.641  Volume: 392.375
  Hydrophobic surface: 544.29  Hydrophilic surface: 89.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.