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PUBCHEM-ZINC00400105

 MMsINC code: MMs02675405
Type: Neutral
Formula: C10H14O3
SMILES:   o1cccc1COC(=O)C(C)(C)C
InChI:   InChI=1/C10H14O3/c1-10(2,3)9(11)13-7-8-5-4-6-12-8/h4-6H,7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.0835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.219 g/mol  logS: -2.13085  SlogP: 2.6353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133339  Sterimol/B1: 2.88658  Sterimol/B2: 2.98768  Sterimol/B3: 3.93019
  Sterimol/B4: 4.16  Sterimol/L: 12.6094 
 
 Surface and Volume Properties
  Accessible surface: 410.862  Positive charged surface: 244.223  Negative charged surface: 166.639  Volume: 185
  Hydrophobic surface: 312.562  Hydrophilic surface: 98.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.