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PUBCHEM-ZINC06032282

 MMsINC code: MMs03504986
Type: Neutral
Formula: C19H26O
SMILES:   O(C)c1cc2CCC3C4CCCC4(CCC3c2cc1)C
InChI:   InChI=1/C19H26O/c1-19-10-3-4-18(19)17-7-5-13-12-14(20-2)6-8-15(13)16(17)9-11-19/h6,8,12,16-18H,3-5,7,9-11H2,1-2H3/t16-,17-,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.416 g/mol  logS: -7.22918  SlogP: 4.94137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743193  Sterimol/B1: 1.969  Sterimol/B2: 3.58479  Sterimol/B3: 4.85803
  Sterimol/B4: 5.59992  Sterimol/L: 15.662 
 
 Surface and Volume Properties
  Accessible surface: 491.517  Positive charged surface: 379.925  Negative charged surface: 111.592  Volume: 287.375
  Hydrophobic surface: 466.621  Hydrophilic surface: 24.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.