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NANOSIN-ZINC02022864

 MMsINC code: MMs02201233
Type: Ionized
Formula: C11H12ClO3-
SMILES:   Clc1cc(OCCCC)ccc1C(=O)[O-]
InChI:   InChI=1/C11H13ClO3/c1-2-3-6-15-8-4-5-9(11(13)14)10(12)7-8/h4-5,7H,2-3,6H2,1H3,(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.667 g/mol  logS: -3.4436  SlogP: 1.8824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221525  Sterimol/B1: 2.63438  Sterimol/B2: 2.69306  Sterimol/B3: 3.90966
  Sterimol/B4: 4.92977  Sterimol/L: 15.1864 
 
 Surface and Volume Properties
  Accessible surface: 447.531  Positive charged surface: 234.984  Negative charged surface: 212.547  Volume: 209.875
  Hydrophobic surface: 336.745  Hydrophilic surface: 110.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02201232
NANOSIN-ZINC02022864