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NCID-ZINC01591529

 MMsINC code: MMs02246218
Type: Neutral
Formula: C11H18O
SMILES:   O(C)C=1CC(=CCC=1)C(C)(C)C
InChI:   InChI=1/C11H18O/c1-11(2,3)9-6-5-7-10(8-9)12-4/h6-7H,5,8H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.264 g/mol  logS: -2.47733  SlogP: 3.283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132893  Sterimol/B1: 3.18484  Sterimol/B2: 3.2058  Sterimol/B3: 3.92562
  Sterimol/B4: 4.60653  Sterimol/L: 11.6616 
 
 Surface and Volume Properties
  Accessible surface: 390.541  Positive charged surface: 301.758  Negative charged surface: 88.7829  Volume: 190.25
  Hydrophobic surface: 308.924  Hydrophilic surface: 81.617
 
 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.