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CHEMBRIDGE-ZINC01805685

 MMsINC code: MMs00698400
Type: Ionized
Formula: C14H17ClNO3+
SMILES:   Clc1cc2c(OC(=O)C=C2CC)c(C[NH+](C)C)c1O
InChI:   InChI=1/C14H16ClNO3/c1-4-8-5-12(17)19-14-9(8)6-11(15)13(18)10(14)7-16(2)3/h5-6,18H,4,7H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.2112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.747 g/mol  logS: -3.83602  SlogP: 1.6689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711967  Sterimol/B1: 2.64075  Sterimol/B2: 4.10893  Sterimol/B3: 5.41246
  Sterimol/B4: 6.25284  Sterimol/L: 14.2026 
 
 Surface and Volume Properties
  Accessible surface: 500.382  Positive charged surface: 334.729  Negative charged surface: 165.653  Volume: 262.875
  Hydrophobic surface: 345.789  Hydrophilic surface: 154.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00698399
CHEMBRIDGE-ZINC01805685