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NCID-ZINC02044244

MMsINC code: MMs02379494

Type: Neutral
Formula: C12H12O3
SMILES:   O1C(OC(=O)C=C1C)(C)c1ccccc1
InChI:   InChI=1/C12H12O3/c1-9-8-11(13)15-12(2,14-9)10-6-4-3-5-7-10/h3-8H,1-2H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=38.2608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.225 g/mol  logS: -2.89821  SlogP: 2.648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104944  Sterimol/B1: 2.37753  Sterimol/B2: 2.4675  Sterimol/B3: 4.00939
  Sterimol/B4: 6.35059  Sterimol/L: 12.2934 
 
 Surface and Volume Properties
  Accessible surface: 401.708  Positive charged surface: 221.473  Negative charged surface: 180.236  Volume: 198.375
  Hydrophobic surface: 328.61  Hydrophilic surface: 73.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.