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NCID-ZINC04802869

 MMsINC code: MMs02407746
Type: Neutral
Formula: C17H22O3
SMILES:   O1C2(CCC1=O)CCC1C3C(=CC(=O)CC3)CCC12C
InChI:   InChI=1/C17H22O3/c1-16-7-4-11-10-12(18)2-3-13(11)14(16)5-8-17(16)9-6-15(19)20-17/h10,13-14H,2-9H2,1H3/t13-,14+,16+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.36 g/mol  logS: -2.83325  SlogP: 3.1778  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.163558  Sterimol/B1: 1.97014  Sterimol/B2: 4.35561  Sterimol/B3: 4.48851
  Sterimol/B4: 5.41003  Sterimol/L: 13.9261 
 
 Surface and Volume Properties
  Accessible surface: 458.913  Positive charged surface: 297.965  Negative charged surface: 160.947  Volume: 266.375
  Hydrophobic surface: 340.069  Hydrophilic surface: 118.844
 
 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.