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IBS-ZINC04652827

 MMsINC code: MMs01887845
Type: Neutral
Formula: C23H29Cl2NO
SMILES:   Clc1ccc(cc1)C1NC(C(C)C(O)(CCCC)C1C)c1ccc(Cl)cc1
InChI:   InChI=1/C23H29Cl2NO/c1-4-5-14-23(27)15(2)21(17-6-10-19(24)11-7-17)26-22(16(23)3)18-8-12-20(25)13-9-18/h6-13,15-16,21-22,26-27H,4-5,14H2,1-3H3/t15-,16-,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.397 g/mol  logS: -6.67466  SlogP: 6.7635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.31068  Sterimol/B1: 2.12526  Sterimol/B2: 3.59845  Sterimol/B3: 5.75321
  Sterimol/B4: 11.0623  Sterimol/L: 14.6365 
 
 Surface and Volume Properties
  Accessible surface: 635.045  Positive charged surface: 335.322  Negative charged surface: 299.723  Volume: 389.375
  Hydrophobic surface: 557.836  Hydrophilic surface: 77.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules


MMs01887846
IBS-ZINC04652827