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NCID-ZINC04984582

 MMsINC code: MMs02424429
Type: Neutral
Formula: C14H22O2
SMILES:   O=C1CCC2(C(CC(CC2)C(=O)C)C1C)C
InChI:   InChI=1/C14H22O2/c1-9-12-8-11(10(2)15)4-6-14(12,3)7-5-13(9)16/h9,11-12H,4-8H2,1-3H3/t9-,11-,12+,14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.328 g/mol  logS: -2.38223  SlogP: 2.997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243089  Sterimol/B1: 2.06888  Sterimol/B2: 2.94295  Sterimol/B3: 4.79665
  Sterimol/B4: 7.10357  Sterimol/L: 11.2981 
 
 Surface and Volume Properties
  Accessible surface: 421.835  Positive charged surface: 283.144  Negative charged surface: 138.691  Volume: 233
  Hydrophobic surface: 323.211  Hydrophilic surface: 98.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.