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ENAMINE-ZINC05936391

 MMsINC code: MMs01645840
Type: Neutral
Formula: C17H17ClN2O5
SMILES:   Clc1cc(ccc1)C(=O)COC(=O)CN1C(=O)C2(NC1=O)CCCC2
InChI:   InChI=1/C17H17ClN2O5/c18-12-5-3-4-11(8-12)13(21)10-25-14(22)9-20-15(23)17(19-16(20)24)6-1-2-7-17/h3-5,8H,1-2,6-7,9-10H2,(H,19,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.785 g/mol  logS: -4.23212  SlogP: 1.9305  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0388012  Sterimol/B1: 3.0926  Sterimol/B2: 4.2188  Sterimol/B3: 4.57646
  Sterimol/B4: 5.53596  Sterimol/L: 18.3612 
 
 Surface and Volume Properties
  Accessible surface: 602.038  Positive charged surface: 329.286  Negative charged surface: 272.753  Volume: 316.625
  Hydrophobic surface: 435.58  Hydrophilic surface: 166.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.