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NCID-ZINC05249461

 MMsINC code: MMs02450627
Type: Neutral
Formula: C21H30O2
SMILES:   O=C1CC2CCC3C4CC=C(C(=O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,14,16,18-19H,4-5,7-12H2,1-3H3/t14-,16+,18-,19+,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.469 g/mol  logS: -6.0156  SlogP: 4.7235  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132908  Sterimol/B1: 3.76903  Sterimol/B2: 4.12418  Sterimol/B3: 4.33787
  Sterimol/B4: 4.5032  Sterimol/L: 15.4767 
 
 Surface and Volume Properties
  Accessible surface: 521.768  Positive charged surface: 352.015  Negative charged surface: 169.753  Volume: 324.25
  Hydrophobic surface: 403.511  Hydrophilic surface: 118.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.