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NCID-ZINC00901869

 MMsINC code: MMs02218071
Type: Neutral
Formula: C11H16O2
SMILES:   Oc1c(cc(cc1O)C)C(C)(C)C
InChI:   InChI=1/C11H16O2/c1-7-5-8(11(2,3)4)10(13)9(12)6-7/h5-6,12-13H,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.247 g/mol  logS: -2.84103  SlogP: 2.70372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151412  Sterimol/B1: 2.32365  Sterimol/B2: 3.52332  Sterimol/B3: 3.70636
  Sterimol/B4: 6.44187  Sterimol/L: 10.4494 
 
 Surface and Volume Properties
  Accessible surface: 387.869  Positive charged surface: 256.249  Negative charged surface: 131.619  Volume: 191.625
  Hydrophobic surface: 260.991  Hydrophilic surface: 126.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.