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PUBCHEM-ZINC06442612

 MMsINC code: MMs03732590
Type: Neutral
Formula: C12H16O2
SMILES:   OC(=O)C(C(C)(C)c1ccccc1)C
InChI:   InChI=1/C12H16O2/c1-9(11(13)14)12(2,3)10-7-5-4-6-8-10/h4-9H,1-3H3,(H,13,14)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.258 g/mol  logS: -2.52988  SlogP: 2.6849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206251  Sterimol/B1: 3.15547  Sterimol/B2: 3.94603  Sterimol/B3: 4.20872
  Sterimol/B4: 4.68546  Sterimol/L: 11.0887 
 
 Surface and Volume Properties
  Accessible surface: 388.676  Positive charged surface: 237.072  Negative charged surface: 151.604  Volume: 200.125
  Hydrophobic surface: 270.806  Hydrophilic surface: 117.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03732591
PUBCHEM-ZINC06442612