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ACROSORGANICS-ZINC04097200

 MMsINC code: MMs00016611
Type: Neutral
Formula: C10H14O4
SMILES:   OC1C(O)C(=CC=C1C(C)C)C(O)=O
InChI:   InChI=1/C10H14O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,8-9,11-12H,1-2H3,(H,13,14)/t8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.218 g/mol  logS: -1.39876  SlogP: 0.3152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158515  Sterimol/B1: 2.39471  Sterimol/B2: 3.66372  Sterimol/B3: 4.45109
  Sterimol/B4: 4.80215  Sterimol/L: 11.8885 
 
 Surface and Volume Properties
  Accessible surface: 393.188  Positive charged surface: 262.159  Negative charged surface: 131.029  Volume: 187
  Hydrophobic surface: 193.408  Hydrophilic surface: 199.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00016612
ACROSORGANICS-ZINC04097200