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NCID-ZINC01568058

 MMsINC code: MMs02229004
Type: Neutral
Formula: C22H20Cl2F3NO
SMILES:   Clc1cc(Cl)cc2c1cc(c1c2cc(cc1)C(F)(F)F)C(O)CC1NCCCC1
InChI:   InChI=1/C22H20Cl2F3NO/c23-13-8-17-16-7-12(22(25,26)27)4-5-15(16)19(11-18(17)20(24)9-13)21(29)10-14-3-1-2-6-28-14/h4-5,7-9,11,14,21,28-29H,1-3,6,10H2/t14-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.308 g/mol  logS: -8.15965  SlogP: 7.2912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571279  Sterimol/B1: 3.12731  Sterimol/B2: 3.77486  Sterimol/B3: 3.89815
  Sterimol/B4: 9.57243  Sterimol/L: 17.3927 
 
 Surface and Volume Properties
  Accessible surface: 646.548  Positive charged surface: 270.186  Negative charged surface: 355.034  Volume: 372.625
  Hydrophobic surface: 498.557  Hydrophilic surface: 147.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02229005
NCID-ZINC01568058