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NCID-ZINC01722877

MMsINC code: MMs02347221

Type: Neutral
Formula: C16H22O
SMILES:   O=C1CCCCC1(C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C16H22O/c1-12(2)13-7-9-14(10-8-13)16(3)11-5-4-6-15(16)17/h7-10,12H,4-6,11H2,1-3H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=65.1069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.351 g/mol  logS: -4.28147  SlogP: 4.2108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115409  Sterimol/B1: 2.84888  Sterimol/B2: 3.40614  Sterimol/B3: 4.22585
  Sterimol/B4: 4.8573  Sterimol/L: 14.0576 
 
 Surface and Volume Properties
  Accessible surface: 468.33  Positive charged surface: 314.088  Negative charged surface: 154.242  Volume: 252.625
  Hydrophobic surface: 381.944  Hydrophilic surface: 86.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.