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PUBCHEM-ZINC02564800

 MMsINC code: MMs02901739
Type: Neutral
Formula: C15H22O
SMILES:   OC1CCCCC1C(C)(C)c1ccccc1
InChI:   InChI=1/C15H22O/c1-15(2,12-8-4-3-5-9-12)13-10-6-7-11-14(13)16/h3-5,8-9,13-14,16H,6-7,10-11H2,1-2H3/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.34 g/mol  logS: -3.59351  SlogP: 3.5153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158711  Sterimol/B1: 2.15331  Sterimol/B2: 2.4667  Sterimol/B3: 4.66752
  Sterimol/B4: 6.42938  Sterimol/L: 12.1771 
 
 Surface and Volume Properties
  Accessible surface: 428.227  Positive charged surface: 293.042  Negative charged surface: 135.185  Volume: 238.25
  Hydrophobic surface: 370.459  Hydrophilic surface: 57.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.