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NCID-ZINC00393716

 MMsINC code: MMs02214988
Type: Neutral
Formula: C11H16O2
SMILES:   Oc1ccc(cc1)CCC(O)(C)C
InChI:   InChI=1/C11H16O2/c1-11(2,13)8-7-9-3-5-10(12)6-4-9/h3-6,12-13H,7-8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.247 g/mol  logS: -1.71161  SlogP: 2.09567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094504  Sterimol/B1: 2.13852  Sterimol/B2: 3.26037  Sterimol/B3: 3.92884
  Sterimol/B4: 4.36743  Sterimol/L: 13.1041 
 
 Surface and Volume Properties
  Accessible surface: 408.452  Positive charged surface: 264.792  Negative charged surface: 143.66  Volume: 192.375
  Hydrophobic surface: 282.795  Hydrophilic surface: 125.657
 
 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.