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PUBCHEM-ZINC02740858

 MMsINC code: MMs02914489
Type: Neutral
Formula: C18H23ClN2O6
SMILES:   Clc1cc(cc(OC)c1O)C1NC(=O)NC(=C)C1C(OCCOC(C)C)=O
InChI:   InChI=1/C18H23ClN2O6/c1-9(2)26-5-6-27-17(23)14-10(3)20-18(24)21-15(14)11-7-12(19)16(22)13(8-11)25-4/h7-9,14-15,22H,3,5-6H2,1-2,4H3,(H2,20,21,24)/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.843 g/mol  logS: -3.46728  SlogP: 2.6017  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0955483  Sterimol/B1: 2.11722  Sterimol/B2: 4.39893  Sterimol/B3: 6.01639
  Sterimol/B4: 6.60023  Sterimol/L: 17.8123 
 
 Surface and Volume Properties
  Accessible surface: 663.648  Positive charged surface: 442.219  Negative charged surface: 221.429  Volume: 356.75
  Hydrophobic surface: 435.073  Hydrophilic surface: 228.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.