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IBS-ZINC04652822

 MMsINC code: MMs01887839
Type: Neutral
Formula: C24H31Cl2NO
SMILES:   Clc1ccc(cc1)C1NC(C(C)C(O)(CCC)C1CCC)c1ccc(Cl)cc1
InChI:   InChI=1/C24H31Cl2NO/c1-4-6-21-23(18-9-13-20(26)14-10-18)27-22(16(3)24(21,28)15-5-2)17-7-11-19(25)12-8-17/h7-14,16,21-23,27-28H,4-6,15H2,1-3H3/t16-,21-,22-,23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.424 g/mol  logS: -7.18988  SlogP: 7.1536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204218  Sterimol/B1: 2.72386  Sterimol/B2: 5.28737  Sterimol/B3: 5.38388
  Sterimol/B4: 8.59798  Sterimol/L: 15.9652 
 
 Surface and Volume Properties
  Accessible surface: 668.983  Positive charged surface: 341.881  Negative charged surface: 327.102  Volume: 411.25
  Hydrophobic surface: 586.201  Hydrophilic surface: 82.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs01887840
IBS-ZINC04652822