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NCID-ZINC04726684

 MMsINC code: MMs02398605
Type: Neutral
Formula: C22H30O4
SMILES:   O(C(=O)C)C1C2(C(CC1(O)C)C1C(CC2)c2c(cc(OC)cc2)CC1)C
InChI:   InChI=1/C22H30O4/c1-13(23)26-20-21(2)10-9-17-16-8-6-15(25-4)11-14(16)5-7-18(17)19(21)12-22(20,3)24/h6,8,11,17-20,24H,5,7,9-10,12H2,1-4H3/t17-,18-,19+,20-,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.478 g/mol  logS: -5.17169  SlogP: 3.84387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720099  Sterimol/B1: 2.41164  Sterimol/B2: 2.49732  Sterimol/B3: 4.54429
  Sterimol/B4: 7.18874  Sterimol/L: 18.1852 
 
 Surface and Volume Properties
  Accessible surface: 598.616  Positive charged surface: 430.591  Negative charged surface: 168.025  Volume: 357
  Hydrophobic surface: 497.897  Hydrophilic surface: 100.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.