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NCID-ZINC05068810

 MMsINC code: MMs02436870
Type: Neutral
Formula: C19H28O2
SMILES:   OC1CCC2C3C(C4C(CC3C)=CC(=O)CC4)CCC12C
InChI:   InChI=1/C19H28O2/c1-11-9-12-10-13(20)3-4-14(12)15-7-8-19(2)16(18(11)15)5-6-17(19)21/h10-11,14-18,21H,3-9H2,1-2H3/t11-,14+,15-,16+,17+,18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.431 g/mol  logS: -4.46407  SlogP: 3.7351  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.202896  Sterimol/B1: 2.43585  Sterimol/B2: 2.46972  Sterimol/B3: 5.42458
  Sterimol/B4: 6.37487  Sterimol/L: 13.1949 
 
 Surface and Volume Properties
  Accessible surface: 481.512  Positive charged surface: 348.306  Negative charged surface: 133.207  Volume: 298.125
  Hydrophobic surface: 367.971  Hydrophilic surface: 113.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.