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CHEMDIV-ZINC03648901

 MMsINC code: MMs00913873
Type: Neutral
Formula: C25H28ClNO2
SMILES:   Clc1ccc(OCCCn2cc(c3c2cccc3)C(=O)C2CCCCC2)cc1C
InChI:   InChI=1/C25H28ClNO2/c1-18-16-20(12-13-23(18)26)29-15-7-14-27-17-22(21-10-5-6-11-24(21)27)25(28)19-8-3-2-4-9-19/h5-6,10-13,16-17,19H,2-4,7-9,14-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.957 g/mol  logS: -6.66947  SlogP: 7.10162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062785  Sterimol/B1: 2.34115  Sterimol/B2: 4.11321  Sterimol/B3: 5.91459
  Sterimol/B4: 8.75939  Sterimol/L: 19.9182 
 
 Surface and Volume Properties
  Accessible surface: 725.008  Positive charged surface: 439.932  Negative charged surface: 278.819  Volume: 407.875
  Hydrophobic surface: 690.254  Hydrophilic surface: 34.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00913874
CHEMDIV-ZINC03648901