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NCID-ZINC01605518

 MMsINC code: MMs02257723
Type: Neutral
Formula: C11H16O
SMILES:   O(C(C)C)c1ccc(cc1)CC
InChI:   InChI=1/C11H16O/c1-4-10-5-7-11(8-6-10)12-9(2)3/h5-9H,4H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.248 g/mol  logS: -3.07882  SlogP: 3.03617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072309  Sterimol/B1: 2.66849  Sterimol/B2: 2.79855  Sterimol/B3: 3.58002
  Sterimol/B4: 4.73235  Sterimol/L: 13.1119 
 
 Surface and Volume Properties
  Accessible surface: 402.126  Positive charged surface: 266.703  Negative charged surface: 135.423  Volume: 188.125
  Hydrophobic surface: 331.511  Hydrophilic surface: 70.615
 
 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.