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PUBCHEM-ZINC06424656

 MMsINC code: MMs03724311
Type: Neutral
Formula: C21H30O2
SMILES:   OC1(CCC2C3C(c4c(cc(O)cc4)CC3)C(CC12C)CC)C
InChI:   InChI=1/C21H30O2/c1-4-13-12-20(2)18(9-10-21(20,3)23)17-7-5-14-11-15(22)6-8-16(14)19(13)17/h6,8,11,13,17-19,22-23H,4-5,7,9-10,12H2,1-3H3/t13-,17-,18-,19+,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.469 g/mol  logS: -5.57604  SlogP: 4.63537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144675  Sterimol/B1: 1.97036  Sterimol/B2: 2.73108  Sterimol/B3: 4.64332
  Sterimol/B4: 8.24061  Sterimol/L: 14.7358 
 
 Surface and Volume Properties
  Accessible surface: 527.457  Positive charged surface: 369.126  Negative charged surface: 158.331  Volume: 327
  Hydrophobic surface: 389.959  Hydrophilic surface: 137.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.