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ALFAAESAR-ZINC02572613

 MMsINC code: MMs00023980
Type: Ionized
Formula: C10H11O3-
SMILES:   O(CCC)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C10H12O3/c1-2-7-13-9-6-4-3-5-8(9)10(11)12/h3-6H,2,7H2,1H3,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.195 g/mol  logS: -2.19409  SlogP: 0.8389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571714  Sterimol/B1: 2.42354  Sterimol/B2: 3.43598  Sterimol/B3: 3.90719
  Sterimol/B4: 5.25686  Sterimol/L: 12.3096 
 
 Surface and Volume Properties
  Accessible surface: 377.82  Positive charged surface: 219.822  Negative charged surface: 157.998  Volume: 177
  Hydrophobic surface: 275.465  Hydrophilic surface: 102.355
 
 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:


MMs00023979
ALFAAESAR-ZINC02572613