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NCID-ZINC00002289

 MMsINC code: MMs02212812
Type: Neutral
Formula: C19H28O2
SMILES:   OC1CCC2C3C(C4CC(C)C(=O)C=C4CC3)CCC12C
InChI:   InChI=1/C19H28O2/c1-11-9-15-12(10-17(11)20)3-4-14-13(15)7-8-19(2)16(14)5-6-18(19)21/h10-11,13-16,18,21H,3-9H2,1-2H3/t11-,13+,14-,15+,16-,18+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.431 g/mol  logS: -4.15062  SlogP: 3.7351  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115242  Sterimol/B1: 2.78637  Sterimol/B2: 3.48008  Sterimol/B3: 3.68553
  Sterimol/B4: 6.49659  Sterimol/L: 14.1495 
 
 Surface and Volume Properties
  Accessible surface: 501.712  Positive charged surface: 370.454  Negative charged surface: 131.257  Volume: 299.375
  Hydrophobic surface: 385.497  Hydrophilic surface: 116.215
 
 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.