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AURORAFEINCHEMIE-ZINC04061145

 MMsINC code: MMs00464804
Type: Neutral
Formula: C25H25ClO2
SMILES:   Clc1ccc(cc1)\C=C\1/CC2C3C(CCC2(C)C/1=O)c1c(cc(O)cc1)CC3
InChI:   InChI=1/C25H25ClO2/c1-25-11-10-21-20-9-7-19(27)13-16(20)4-8-22(21)23(25)14-17(24(25)28)12-15-2-5-18(26)6-3-15/h2-3,5-7,9,12-13,21-23,27H,4,8,10-11,14H2,1H3/b17-12-/t21-,22-,23+,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.926 g/mol  logS: -6.92841  SlogP: 6.16427  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0485091  Sterimol/B1: 2.05368  Sterimol/B2: 3.36215  Sterimol/B3: 4.83151
  Sterimol/B4: 5.2162  Sterimol/L: 20.0619 
 
 Surface and Volume Properties
  Accessible surface: 627.726  Positive charged surface: 360.352  Negative charged surface: 267.374  Volume: 377.625
  Hydrophobic surface: 545.867  Hydrophilic surface: 81.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.