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ACROSORGANICS-ZINC00155410

 MMsINC code: MMs00005157
Type: Neutral
Formula: C9H9ClO3
SMILES:   Clc1ccccc1OC(C(O)=O)C
InChI:   InChI=1/C9H9ClO3/c1-6(9(11)12)13-8-5-3-2-4-7(8)10/h2-6H,1H3,(H,11,12)/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.621 g/mol  logS: -2.4926  SlogP: 2.1919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865503  Sterimol/B1: 2.3177  Sterimol/B2: 2.89161  Sterimol/B3: 3.80979
  Sterimol/B4: 5.96814  Sterimol/L: 11.8505 
 
 Surface and Volume Properties
  Accessible surface: 381.82  Positive charged surface: 186.168  Negative charged surface: 195.652  Volume: 173.875
  Hydrophobic surface: 263.047  Hydrophilic surface: 118.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00005158
ACROSORGANICS-ZINC00155410