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PUBCHEM-ZINC02547698

 MMsINC code: MMs02899004
Type: Neutral
Formula: C10H12O3
SMILES:   OC(C(O)=O)(C)c1ccc(cc1)C
InChI:   InChI=1/C10H12O3/c1-7-3-5-8(6-4-7)10(2,13)9(11)12/h3-6,13H,1-2H3,(H,11,12)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.203 g/mol  logS: -1.95287  SlogP: 1.59862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121307  Sterimol/B1: 3.43493  Sterimol/B2: 3.5586  Sterimol/B3: 3.55887
  Sterimol/B4: 3.59228  Sterimol/L: 11.3482 
 
 Surface and Volume Properties
  Accessible surface: 376.192  Positive charged surface: 213.993  Negative charged surface: 162.199  Volume: 176.625
  Hydrophobic surface: 242.816  Hydrophilic surface: 133.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02899005
PUBCHEM-ZINC02547698