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NCID-ZINC04217675

 MMsINC code: MMs02383317
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2833 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: 0.0906039  Sterimol/B1: 2.77542  Sterimol/B2: 2.98246  Sterimol/B3: 3.66681
  Sterimol/B4: 6.59284  Sterimol/L: 14.5536 
 
 Surface and Volume Properties
  Accessible surface: 501.305  Positive charged surface: 372.465  Negative charged surface: 128.84  Volume: 299.25
  Hydrophobic surface: 387.693  Hydrophilic surface: 113.612
 
 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.