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IBS-ZINC05215227

 MMsINC code: MMs01931682
Type: Neutral
Formula: C24H30ClNO3
SMILES:   Clc1ccccc1CN1CCC2(O)C(CCCC2)C1c1cc(OC)c(OC)cc1
InChI:   InChI=1/C24H30ClNO3/c1-28-21-11-10-17(15-22(21)29-2)23-19-8-5-6-12-24(19,27)13-14-26(23)16-18-7-3-4-9-20(18)25/h3-4,7,9-11,15,19,23,27H,5-6,8,12-14,16H2,1-2H3/t19-,23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.961 g/mol  logS: -5.35305  SlogP: 5.5874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274341  Sterimol/B1: 2.20245  Sterimol/B2: 2.29723  Sterimol/B3: 6.95705
  Sterimol/B4: 11.0028  Sterimol/L: 14.0169 
 
 Surface and Volume Properties
  Accessible surface: 646.983  Positive charged surface: 481.25  Negative charged surface: 165.732  Volume: 405.75
  Hydrophobic surface: 598.922  Hydrophilic surface: 48.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules


MMs01931683
IBS-ZINC05215227