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NCID-ZINC04758734

 MMsINC code: MMs02400917
Type: Neutral
Formula: C21H29FO3
SMILES:   FC1CC2C3C(CCC2(C)C1=O)C1(C(CC(OC(=O)C)CC1)=CC3)C
InChI:   InChI=1/C21H29FO3/c1-12(23)25-14-6-8-20(2)13(10-14)4-5-15-16(20)7-9-21(3)17(15)11-18(22)19(21)24/h4,14-18H,5-11H2,1-3H3/t14-,15-,16-,17-,18+,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.458 g/mol  logS: -4.57076  SlogP: 4.8179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190783  Sterimol/B1: 2.13213  Sterimol/B2: 3.92808  Sterimol/B3: 4.38027
  Sterimol/B4: 8.16898  Sterimol/L: 14.5323 
 
 Surface and Volume Properties
  Accessible surface: 552.629  Positive charged surface: 356.552  Negative charged surface: 196.077  Volume: 337.25
  Hydrophobic surface: 401.092  Hydrophilic surface: 151.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.