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ENAMINE-ZINC02643525

 MMsINC code: MMs01270412
Type: Neutral
Formula: C21H21ClN2O6
SMILES:   Clc1cc(c2OCOCc2c1)CN1C(=O)C(NC1=O)(C)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C21H21ClN2O6/c1-21(14-4-5-16(27-2)17(8-14)28-3)19(25)24(20(26)23-21)9-12-6-15(22)7-13-10-29-11-30-18(12)13/h4-8H,9-11H2,1-3H3,(H,23,26)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.86 g/mol  logS: -4.75347  SlogP: 4.0352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718972  Sterimol/B1: 1.969  Sterimol/B2: 5.49696  Sterimol/B3: 6.02592
  Sterimol/B4: 6.18917  Sterimol/L: 17.7345 
 
 Surface and Volume Properties
  Accessible surface: 659.898  Positive charged surface: 446.275  Negative charged surface: 213.623  Volume: 377.375
  Hydrophobic surface: 509.778  Hydrophilic surface: 150.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules: no related molecules available.