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NCID-ZINC04722865

 MMsINC code: MMs02397861
Type: Neutral
Formula: C21H33FO
SMILES:   FC1CC2CCC3C4CCC(C(=O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C21H33FO/c1-13(23)17-6-7-18-16-5-4-14-12-15(22)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19H,4-12H2,1-3H3/t14-,15+,16+,17-,18+,19+,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.492 g/mol  logS: -6.73018  SlogP: 5.9923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180733  Sterimol/B1: 2.43299  Sterimol/B2: 3.74175  Sterimol/B3: 4.5027
  Sterimol/B4: 6.3197  Sterimol/L: 14.1275 
 
 Surface and Volume Properties
  Accessible surface: 510.606  Positive charged surface: 358.119  Negative charged surface: 152.487  Volume: 328.875
  Hydrophobic surface: 426.84  Hydrophilic surface: 83.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.