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PUBCHEM-ZINC05167230

 MMsINC code: MMs03219475
Type: Neutral
Formula: C23H30O4
SMILES:   O(C(=O)C)C1(C(=O)C)C2(C(CC1=C)C1C(C3C(=CC(=O)CC3)CC1)CC2)C
InChI:   InChI=1/C23H30O4/c1-13-11-21-20-7-5-16-12-17(26)6-8-18(16)19(20)9-10-22(21,4)23(13,14(2)24)27-15(3)25/h12,18-21H,1,5-11H2,2-4H3/t18-,19+,20+,21-,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.489 g/mol  logS: -4.88983  SlogP: 4.1852  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.146628  Sterimol/B1: 2.28418  Sterimol/B2: 2.70818  Sterimol/B3: 6.07068
  Sterimol/B4: 6.6913  Sterimol/L: 15.4923 
 
 Surface and Volume Properties
  Accessible surface: 582.503  Positive charged surface: 372.393  Negative charged surface: 210.11  Volume: 364
  Hydrophobic surface: 460.704  Hydrophilic surface: 121.799
 
 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.