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ENAMINE-ZINC02664066

 MMsINC code: MMs01284109
Type: Ionized
Formula: C27H28ClN2O4+
SMILES:   Clc1ccccc1C(C[NH2+]CC(O)COCc1cc2OCOc2cc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C27H27ClN2O4/c28-24-7-3-1-5-20(24)22(23-14-30-25-8-4-2-6-21(23)25)13-29-12-19(31)16-32-15-18-9-10-26-27(11-18)34-17-33-26/h1-11,14,19,22,29-31H,12-13,15-17H2/p+1/t19-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.984 g/mol  logS: -5.49221  SlogP: 4.0894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525469  Sterimol/B1: 3.01773  Sterimol/B2: 3.66638  Sterimol/B3: 5.90945
  Sterimol/B4: 7.60362  Sterimol/L: 22.259 
 
 Surface and Volume Properties
  Accessible surface: 797.035  Positive charged surface: 511.06  Negative charged surface: 282.361  Volume: 455.875
  Hydrophobic surface: 648.075  Hydrophilic surface: 148.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs01284108
ENAMINE-ZINC02664066