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IFLAB-ZINC04076517

 MMsINC code: MMs02013097
Type: Neutral
Formula: C26H31ClO2
SMILES:   Clc1ccc(cc1)\C=C/1\CC2C3C(CCC2(C)C\1=O)C1(C(CC(O)CC1)=CC3)C
InChI:   InChI=1/C26H31ClO2/c1-25-11-9-20(28)15-18(25)5-8-21-22(25)10-12-26(2)23(21)14-17(24(26)29)13-16-3-6-19(27)7-4-16/h3-7,13,20-23,28H,8-12,14-15H2,1-2H3/b17-13+/t20-,21-,22+,23-,25+,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.985 g/mol  logS: -6.32675  SlogP: 6.2261  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0810909  Sterimol/B1: 2.11395  Sterimol/B2: 5.00228  Sterimol/B3: 5.93658
  Sterimol/B4: 6.25295  Sterimol/L: 17.1802 
 
 Surface and Volume Properties
  Accessible surface: 640.583  Positive charged surface: 375.897  Negative charged surface: 264.685  Volume: 402.5
  Hydrophobic surface: 525.533  Hydrophilic surface: 115.05
 
 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.