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IFLAB-ZINC04317127

 MMsINC code: MMs02040310
Type: Neutral
Formula: C26H31FO2
SMILES:   Fc1ccccc1\C=C/1\CC2C3C(CCC2(C)C\1=O)C1(C(CC(O)CC1)=CC3)C
InChI:   InChI=1/C26H31FO2/c1-25-11-9-19(28)15-18(25)7-8-20-21(25)10-12-26(2)22(20)14-17(24(26)29)13-16-5-3-4-6-23(16)27/h3-7,13,19-22,28H,8-12,14-15H2,1-2H3/b17-13+/t19-,20-,21+,22-,25+,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.53 g/mol  logS: -5.88744  SlogP: 5.7118  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0840502  Sterimol/B1: 2.10553  Sterimol/B2: 4.93227  Sterimol/B3: 5.22684
  Sterimol/B4: 5.96867  Sterimol/L: 17.0875 
 
 Surface and Volume Properties
  Accessible surface: 622.562  Positive charged surface: 395.53  Negative charged surface: 227.032  Volume: 389.875
  Hydrophobic surface: 507.86  Hydrophilic surface: 114.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.