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CHEMDIV-ZINC01768267

 MMsINC code: MMs00867722
Type: Ionized
Formula: C16H21ClNO3+
SMILES:   Clc1cc2c(OC(=O)C=C2C)c(C[NH+](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/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.2795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.801 g/mol  logS: -4.365  SlogP: 2.4491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452312  Sterimol/B1: 3.0054  Sterimol/B2: 3.93795  Sterimol/B3: 5.67894
  Sterimol/B4: 5.85984  Sterimol/L: 17.1957 
 
 Surface and Volume Properties
  Accessible surface: 553.411  Positive charged surface: 362.415  Negative charged surface: 190.996  Volume: 299.125
  Hydrophobic surface: 423.568  Hydrophilic surface: 129.843
 
 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:


MMs00867721
CHEMDIV-ZINC01768267