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IBS-ZINC02105652

 MMsINC code: MMs01786195
Type: Neutral
Formula: C19H28O
SMILES:   O=C1CCC2C3C(CCC12C)C1(C(CC3)CC=CC1)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/h3-4,13-16H,5-12H2,1-2H3/t13-,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)=102.266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.432 g/mol  logS: -5.35385  SlogP: 4.7643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177048  Sterimol/B1: 2.12132  Sterimol/B2: 3.98148  Sterimol/B3: 4.27567
  Sterimol/B4: 5.74971  Sterimol/L: 13.4895 
 
 Surface and Volume Properties
  Accessible surface: 466.832  Positive charged surface: 333.069  Negative charged surface: 133.763  Volume: 289.5
  Hydrophobic surface: 372.702  Hydrophilic surface: 94.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.