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NCID-ZINC04994374

 MMsINC code: MMs02425610
Type: Neutral
Formula: C19H26O3
SMILES:   OC1C2(C(CC1O)C1C(CC2)c2c(cc(O)cc2)CC1)CC
InChI:   InChI=1/C19H26O3/c1-2-19-8-7-14-13-6-4-12(20)9-11(13)3-5-15(14)16(19)10-17(21)18(19)22/h4,6,9,14-18,20-22H,2-3,5,7-8,10H2,1H3/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)=136.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.414 g/mol  logS: -4.3293  SlogP: 2.97007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143252  Sterimol/B1: 2.56353  Sterimol/B2: 2.56467  Sterimol/B3: 5.54447
  Sterimol/B4: 5.79928  Sterimol/L: 14.7054 
 
 Surface and Volume Properties
  Accessible surface: 504.381  Positive charged surface: 370.513  Negative charged surface: 133.868  Volume: 299.375
  Hydrophobic surface: 357.926  Hydrophilic surface: 146.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.