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NCID-ZINC01732270

MMsINC code: MMs02355035

Type: Neutral
Formula: C16H18ClNO4
SMILES:   Clc1cc2c([nH]c(C(OCC)=O)c2CCC(OCC)=O)cc1
InChI:   InChI=1/C16H18ClNO4/c1-3-21-14(19)8-6-11-12-9-10(17)5-7-13(12)18-15(11)16(20)22-4-2/h5,7,9,18H,3-4,6,8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=27.9033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.776 g/mol  logS: -3.92326  SlogP: 3.49367  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0547923  Sterimol/B1: 2.12629  Sterimol/B2: 4.30698  Sterimol/B3: 6.00222
  Sterimol/B4: 9.07717  Sterimol/L: 14.9177 
 
 Surface and Volume Properties
  Accessible surface: 592.479  Positive charged surface: 358.029  Negative charged surface: 229.881  Volume: 297.75
  Hydrophobic surface: 454.908  Hydrophilic surface: 137.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.