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NCID-ZINC01720748

 MMsINC code: MMs02345679
Type: Neutral
Formula: C9H14O
SMILES:   O=C1C2CC(CC2)C1(C)C
InChI:   InChI=1/C9H14O/c1-9(2)7-4-3-6(5-7)8(9)10/h6-7H,3-5H2,1-2H3/t6-,7+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.21 g/mol  logS: -1.2566  SlogP: 2.0116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.435339  Sterimol/B1: 2.96031  Sterimol/B2: 3.38988  Sterimol/B3: 4.38348
  Sterimol/B4: 4.40725  Sterimol/L: 8.80573 
 
 Surface and Volume Properties
  Accessible surface: 318.743  Positive charged surface: 212.616  Negative charged surface: 106.128  Volume: 149.75
  Hydrophobic surface: 249.117  Hydrophilic surface: 69.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.