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PUBCHEM-ZINC05179198

 MMsINC code: MMs03221335
Type: Neutral
Formula: C22H32O7
SMILES:   O1C2(CCC13CC(OC3)=O)C1(C(CCC2C)C(COC=O)(C)C(OC=O)CC1)C
InChI:   InChI=1/C22H32O7/c1-15-4-5-16-19(2,11-26-13-23)17(28-14-24)6-7-20(16,3)22(15)9-8-21(29-22)10-18(25)27-12-21/h13-17H,4-12H2,1-3H3/t15-,16-,17-,19-,20-,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.491 g/mol  logS: -3.78767  SlogP: 2.7884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287523  Sterimol/B1: 2.13574  Sterimol/B2: 4.06068  Sterimol/B3: 4.95019
  Sterimol/B4: 8.82982  Sterimol/L: 14.1231 
 
 Surface and Volume Properties
  Accessible surface: 588.652  Positive charged surface: 376.525  Negative charged surface: 212.127  Volume: 379.875
  Hydrophobic surface: 345.086  Hydrophilic surface: 243.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.