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NCID-ZINC04429092

 MMsINC code: MMs02387258
Type: Neutral
Formula: C22H34O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(=CC3)C(C)(C)C(=O)CC1)C)C
InChI:   InChI=1/C22H34O2/c1-19(2)17-7-6-14-15(20(17,3)11-10-18(19)23)8-12-21(4)16(14)9-13-22(21,5)24/h7,14-16,24H,6,8-13H2,1-5H3/t14-,15+,16+,20-,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.512 g/mol  logS: -4.56152  SlogP: 4.9054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136614  Sterimol/B1: 2.40449  Sterimol/B2: 3.28091  Sterimol/B3: 4.14294
  Sterimol/B4: 6.11415  Sterimol/L: 14.3752 
 
 Surface and Volume Properties
  Accessible surface: 523.386  Positive charged surface: 369.43  Negative charged surface: 153.956  Volume: 345.75
  Hydrophobic surface: 381.976  Hydrophilic surface: 141.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.