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ENAMINE-ZINC06552217

 MMsINC code: MMs01672067
Type: Ionized
Formula: C19H31ClNO2+
SMILES:   Clc1ccc(cc1)C(OCC(O)C[NH2+]C1CCCC(C)C1C)C
InChI:   InChI=1/C19H30ClNO2/c1-13-5-4-6-19(14(13)2)21-11-18(22)12-23-15(3)16-7-9-17(20)10-8-16/h7-10,13-15,18-19,21-22H,4-6,11-12H2,1-3H3/p+1/t13-,14+,15-,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.915 g/mol  logS: -4.29072  SlogP: 3.2621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763886  Sterimol/B1: 2.18284  Sterimol/B2: 4.05557  Sterimol/B3: 5.56371
  Sterimol/B4: 6.62154  Sterimol/L: 17.5512 
 
 Surface and Volume Properties
  Accessible surface: 643.373  Positive charged surface: 436.193  Negative charged surface: 207.179  Volume: 353.875
  Hydrophobic surface: 544.876  Hydrophilic surface: 98.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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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Parent related molecule:


MMs01672066
ENAMINE-ZINC06552217