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PUBCHEM-ZINC05955131

 MMsINC code: MMs03458910
Type: Neutral
Formula: C23H32O5
SMILES:   O(C(=O)C)C1CCC2C3C(C4C(=CC(=O)CC4OC(=O)C)CC3)CCC12CC
InChI:   InChI=1/C23H32O5/c1-4-23-10-9-18-17(19(23)7-8-21(23)28-14(3)25)6-5-15-11-16(26)12-20(22(15)18)27-13(2)24/h11,17-22H,4-10,12H2,1-3H3/t17-,18+,19+,20-,21+,22+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.504 g/mol  logS: -4.669  SlogP: 3.9916  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101738  Sterimol/B1: 2.63017  Sterimol/B2: 3.65035  Sterimol/B3: 4.92489
  Sterimol/B4: 7.15943  Sterimol/L: 16.3386 
 
 Surface and Volume Properties
  Accessible surface: 626.355  Positive charged surface: 404.08  Negative charged surface: 222.275  Volume: 377
  Hydrophobic surface: 494.024  Hydrophilic surface: 132.331
 
 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.