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ALFAAESAR-ZINC00156571

 MMsINC code: MMs00020196
Type: Ionized
Formula: C10H11O4-
SMILES:   O(C)c1cc(ccc1O)CCC(=O)[O-]
InChI:   InChI=1/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.6511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.194 g/mol  logS: -1.24655  SlogP: 0.08327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739375  Sterimol/B1: 2.00917  Sterimol/B2: 2.89156  Sterimol/B3: 3.20091
  Sterimol/B4: 7.08111  Sterimol/L: 11.6309 
 
 Surface and Volume Properties
  Accessible surface: 396.67  Positive charged surface: 248.955  Negative charged surface: 147.714  Volume: 182.125
  Hydrophobic surface: 253.088  Hydrophilic surface: 143.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00020195
ALFAAESAR-ZINC00156571