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NCID-ZINC04775875

 MMsINC code: MMs02404423
Type: Neutral
Formula: C22H30O3
SMILES:   O=C1CC2(C(C3CCC4=CC(=O)CCC4(C)C13C)CCC2C(=O)C)C
InChI:   InChI=1/C22H30O3/c1-13(23)16-7-8-17-18-6-5-14-11-15(24)9-10-21(14,3)22(18,4)19(25)12-20(16,17)2/h11,16-18H,5-10,12H2,1-4H3/t16-,17+,18-,20-,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.479 g/mol  logS: -4.14  SlogP: 4.2926  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.186938  Sterimol/B1: 3.85499  Sterimol/B2: 4.04465  Sterimol/B3: 4.58737
  Sterimol/B4: 5.21083  Sterimol/L: 14.6048 
 
 Surface and Volume Properties
  Accessible surface: 524.417  Positive charged surface: 336.458  Negative charged surface: 187.959  Volume: 341.625
  Hydrophobic surface: 398.701  Hydrophilic surface: 125.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.