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ENAMINE-ZINC02663963

 MMsINC code: MMs01284050
Type: Neutral
Formula: C27H23ClN2O7
SMILES:   Clc1ccccc1C(=O)NC(CC(OCC(=O)NC(=O)C1Oc2c(OC1)cccc2)=O)c1cccc
c1
InChI:   InChI=1/C27H23ClN2O7/c28-19-11-5-4-10-18(19)26(33)29-20(17-8-2-1-3-9-17)14-25(32)36-16-24(31)30-27(34)23-15-35-21-12-6-7-13-22(21)37-23/h1-13,20,23H,14-16H2,(H,29,33)(H,30,31,34)/t20-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.941 g/mol  logS: -6.92711  SlogP: 3.3227  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0394305  Sterimol/B1: 2.34546  Sterimol/B2: 3.43774  Sterimol/B3: 5.12007
  Sterimol/B4: 11.165  Sterimol/L: 22.696 
 
 Surface and Volume Properties
  Accessible surface: 842.513  Positive charged surface: 463.395  Negative charged surface: 379.118  Volume: 465
  Hydrophobic surface: 694.891  Hydrophilic surface: 147.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.