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PUBCHEM-ZINC05762172

 MMsINC code: MMs03375513
Type: Neutral
Formula: C21H28O2
SMILES:   OC1(CCC2C3C(=C4CC(C)(C)C(=O)C=C4CC3)C=CC12C)C
InChI:   InChI=1/C21H28O2/c1-19(2)12-16-13(11-18(19)22)5-6-15-14(16)7-9-20(3)17(15)8-10-21(20,4)23/h7,9,11,15,17,23H,5-6,8,10,12H2,1-4H3/t15-,17-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.453 g/mol  logS: -3.57417  SlogP: 4.3555  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114535  Sterimol/B1: 2.03445  Sterimol/B2: 3.79049  Sterimol/B3: 5.068
  Sterimol/B4: 5.28059  Sterimol/L: 14.3084 
 
 Surface and Volume Properties
  Accessible surface: 519.957  Positive charged surface: 358.225  Negative charged surface: 161.732  Volume: 320.25
  Hydrophobic surface: 383.543  Hydrophilic surface: 136.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.