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IBS-ZINC05205099

 MMsINC code: MMs01929500
Type: Neutral
Formula: C23H38ClNO
SMILES:   Clc1ccc(cc1)C(NCCC(CCC(C)C)C1CC(OCC1)(C)C)C
InChI:   InChI=1/C23H38ClNO/c1-17(2)6-7-20(21-13-15-26-23(4,5)16-21)12-14-25-18(3)19-8-10-22(24)11-9-19/h8-11,17-18,20-21,25H,6-7,12-16H2,1-5H3/t18-,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.016 g/mol  logS: -6.59229  SlogP: 6.7338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1147  Sterimol/B1: 2.18577  Sterimol/B2: 3.82812  Sterimol/B3: 4.09599
  Sterimol/B4: 10.8691  Sterimol/L: 17.4775 
 
 Surface and Volume Properties
  Accessible surface: 706.74  Positive charged surface: 459.609  Negative charged surface: 247.131  Volume: 410.5
  Hydrophobic surface: 592.646  Hydrophilic surface: 114.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01929501
IBS-ZINC05205099