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IFLAB-ZINC04941302

 MMsINC code: MMs02068515
Type: Neutral
Formula: C17H21ClN2O4
SMILES:   Clc1cc(NC(=O)C(=O)NCC2OC3(OC2)CCCCC3)ccc1
InChI:   InChI=1/C17H21ClN2O4/c18-12-5-4-6-13(9-12)20-16(22)15(21)19-10-14-11-23-17(24-14)7-2-1-3-8-17/h4-6,9,14H,1-3,7-8,10-11H2,(H,19,21)(H,20,22)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.818 g/mol  logS: -4.45505  SlogP: 2.4705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465483  Sterimol/B1: 3.30267  Sterimol/B2: 3.95433  Sterimol/B3: 4.9205
  Sterimol/B4: 5.68174  Sterimol/L: 16.9497 
 
 Surface and Volume Properties
  Accessible surface: 609.353  Positive charged surface: 380.096  Negative charged surface: 229.257  Volume: 321.25
  Hydrophobic surface: 504.356  Hydrophilic surface: 104.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.