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NCID-ZINC04972821

 MMsINC code: MMs02421581
Type: Neutral
Formula: C19H28O
SMILES:   OC1CCC2C3C(CCC12C)C1(C(=CCCC1)C=C3)C
InChI:   InChI=1/C19H28O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h5-7,14-17,20H,3-4,8-12H2,1-2H3/t14-,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)=143.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.432 g/mol  logS: -4.75022  SlogP: 4.4762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1949  Sterimol/B1: 2.7748  Sterimol/B2: 3.41508  Sterimol/B3: 4.90956
  Sterimol/B4: 5.14242  Sterimol/L: 12.9652 
 
 Surface and Volume Properties
  Accessible surface: 469.105  Positive charged surface: 360.434  Negative charged surface: 108.671  Volume: 286.75
  Hydrophobic surface: 385.022  Hydrophilic surface: 84.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.