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CHEMDIV-ZINC01768267

 MMsINC code: MMs00867721
Type: Neutral
Formula: C16H20ClNO3
SMILES:   Clc1cc2c(OC(=O)C=C2C)c(CN(CCCC)C)c1O
InChI:   InChI=1/C16H20ClNO3/c1-4-5-6-18(3)9-12-15(20)13(17)8-11-10(2)7-14(19)21-16(11)12/h7-8,20H,4-6,9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.793 g/mol  logS: -4.38939  SlogP: 3.8662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668003  Sterimol/B1: 2.16861  Sterimol/B2: 4.51601  Sterimol/B3: 4.80045
  Sterimol/B4: 6.53054  Sterimol/L: 16.2634 
 
 Surface and Volume Properties
  Accessible surface: 542.852  Positive charged surface: 340.813  Negative charged surface: 202.039  Volume: 292.625
  Hydrophobic surface: 425.78  Hydrophilic surface: 117.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00867722
CHEMDIV-ZINC01768267