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IBS-ZINC02241227

 MMsINC code: MMs01813332
Type: Neutral
Formula: C15H24O
SMILES:   O=C1C(CC(CC1C)C1C2CC(C1)CC2)C
InChI:   InChI=1/C15H24O/c1-9-5-13(6-10(2)15(9)16)14-8-11-3-4-12(14)7-11/h9-14H,3-8H2,1-2H3/t9-,10+,11-,12+,13+,14+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.356 g/mol  logS: -4.55933  SlogP: 3.6739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119386  Sterimol/B1: 2.3827  Sterimol/B2: 3.35762  Sterimol/B3: 3.63237
  Sterimol/B4: 7.38232  Sterimol/L: 12.496 
 
 Surface and Volume Properties
  Accessible surface: 444.955  Positive charged surface: 337.713  Negative charged surface: 107.242  Volume: 243.75
  Hydrophobic surface: 376.791  Hydrophilic surface: 68.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.