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NCID-ZINC01693021

 MMsINC code: MMs02324629
Type: Neutral
Formula: C17H23Cl2NO
SMILES:   Clc1cc(ccc1Cl)C1(O)C2CCC(CC2)C1NC(C)C
InChI:   InChI=1/C17H23Cl2NO/c1-10(2)20-16-11-3-5-12(6-4-11)17(16,21)13-7-8-14(18)15(19)9-13/h7-12,16,20-21H,3-6H2,1-2H3/t11-,12+,16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.283 g/mol  logS: -4.30326  SlogP: 4.6791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.295891  Sterimol/B1: 2.15091  Sterimol/B2: 4.31451  Sterimol/B3: 4.64821
  Sterimol/B4: 8.08112  Sterimol/L: 13.5735 
 
 Surface and Volume Properties
  Accessible surface: 521.164  Positive charged surface: 287.895  Negative charged surface: 233.27  Volume: 306.125
  Hydrophobic surface: 453.045  Hydrophilic surface: 68.119
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02324630
NCID-ZINC01693021