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ACROSORGANICS-ZINC00155877

 MMsINC code: MMs00005285
Type: Neutral
Formula: C10H10O4
SMILES:   OC(=O)C(CC(O)=O)c1ccccc1
InChI:   InChI=1/C10H10O4/c11-9(12)6-8(10(13)14)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)(H,13,14)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.186 g/mol  logS: -1.16807  SlogP: 1.3295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182904  Sterimol/B1: 3.01296  Sterimol/B2: 3.10931  Sterimol/B3: 3.66061
  Sterimol/B4: 4.06894  Sterimol/L: 12.0638 
 
 Surface and Volume Properties
  Accessible surface: 378.95  Positive charged surface: 220.405  Negative charged surface: 158.546  Volume: 176
  Hydrophobic surface: 216.506  Hydrophilic surface: 162.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00005286
ACROSORGANICS-ZINC00155877