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SIAL-ZINC00403905

MMsINC code: MMs03912719

Type: Neutral
Formula: C18H24O3
SMILES:   O=C1CC2C(C3C1(CCC3=O)C)CCC1CC(=O)CC12C
InChI:   InChI=1/C18H24O3/c1-17-6-5-14(20)16(17)12-4-3-10-7-11(19)9-18(10,2)13(12)8-15(17)21/h10,12-13,16H,3-9H2,1-2H3/t10-,12-,13+,16+,17+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=105.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.387 g/mol  logS: -2.47511  SlogP: 2.9562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241305  Sterimol/B1: 2.19793  Sterimol/B2: 2.84269  Sterimol/B3: 5.50558
  Sterimol/B4: 5.82087  Sterimol/L: 12.252 
 
 Surface and Volume Properties
  Accessible surface: 465.696  Positive charged surface: 298.838  Negative charged surface: 166.858  Volume: 282
  Hydrophobic surface: 325.903  Hydrophilic surface: 139.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.