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NCID-ZINC01690783

 MMsINC code: MMs02323003
Type: Neutral
Formula: C20H34O2
SMILES:   OC1(CCC2C3C(C4C(CC(O)CC4)CC3)CCC12C)CC
InChI:   InChI=1/C20H34O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h13-18,21-22H,3-12H2,1-2H3/t13-,14-,15-,16+,17+,18-,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.49 g/mol  logS: -4.66618  SlogP: 4.141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805341  Sterimol/B1: 3.21345  Sterimol/B2: 3.42222  Sterimol/B3: 3.74897
  Sterimol/B4: 5.1735  Sterimol/L: 16.3237 
 
 Surface and Volume Properties
  Accessible surface: 523.395  Positive charged surface: 408.533  Negative charged surface: 114.862  Volume: 325.875
  Hydrophobic surface: 411.904  Hydrophilic surface: 111.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.