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NCID-ZINC00024139

 MMsINC code: MMs02213079
Type: Neutral
Formula: C17H15ClN2O4
SMILES:   Clc1ccc(cc1)C1(OC(=O)C(C1)=C)CN1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C17H15ClN2O4/c1-10-7-17(24-15(10)22,12-3-5-13(18)6-4-12)9-20-8-11(2)14(21)19-16(20)23/h3-6,8H,1,7,9H2,2H3,(H,19,21,23)/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.77 g/mol  logS: -3.77095  SlogP: 2.8055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209673  Sterimol/B1: 2.57465  Sterimol/B2: 3.65351  Sterimol/B3: 5.64462
  Sterimol/B4: 6.39982  Sterimol/L: 15.666 
 
 Surface and Volume Properties
  Accessible surface: 542.142  Positive charged surface: 258.422  Negative charged surface: 283.72  Volume: 302.5
  Hydrophobic surface: 367.907  Hydrophilic surface: 174.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.