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ENAMINE-ZINC04821816

 MMsINC code: MMs01553168
Type: Neutral
Formula: C17H13Cl2NO5
SMILES:   Clc1c(OCC(=O)Nc2cc3OCOc3cc2C(=O)C)cccc1Cl
InChI:   InChI=1/C17H13Cl2NO5/c1-9(21)10-5-14-15(25-8-24-14)6-12(10)20-16(22)7-23-13-4-2-3-11(18)17(13)19/h2-6H,7-8H2,1H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.199 g/mol  logS: -5.16764  SlogP: 3.9422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244149  Sterimol/B1: 2.47501  Sterimol/B2: 2.95774  Sterimol/B3: 3.42848
  Sterimol/B4: 8.35533  Sterimol/L: 17.1951 
 
 Surface and Volume Properties
  Accessible surface: 594.463  Positive charged surface: 309.291  Negative charged surface: 285.172  Volume: 314.375
  Hydrophobic surface: 468.423  Hydrophilic surface: 126.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.