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PUBCHEM-ZINC05228031

 MMsINC code: MMs03225815
Type: Neutral
Formula: C23H32O5
SMILES:   O(C(=O)C)C1CCC2C3C(C4(C(CC(OC(=O)C)CC4)=CC3)C)C(=O)CC12C
InChI:   InChI=1/C23H32O5/c1-13(24)27-16-9-10-22(3)15(11-16)5-6-17-18-7-8-20(28-14(2)25)23(18,4)12-19(26)21(17)22/h5,16-18,20-21H,6-12H2,1-4H3/t16-,17-,18-,20-,21+,22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.504 g/mol  logS: -3.08895  SlogP: 3.9916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139938  Sterimol/B1: 3.27059  Sterimol/B2: 4.58332  Sterimol/B3: 4.84191
  Sterimol/B4: 6.04552  Sterimol/L: 16.4234 
 
 Surface and Volume Properties
  Accessible surface: 599.934  Positive charged surface: 401.291  Negative charged surface: 198.644  Volume: 379.875
  Hydrophobic surface: 478.488  Hydrophilic surface: 121.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.