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PUBCHEM-ZINC01280278

 MMsINC code: MMs02792817
Type: Neutral
Formula: C22H32O5
SMILES:   OC1(C(=O)CO)C2(CC(O)C3C(C2CC1C)CCC1=CC(=O)CCC13C)C
InChI:   InChI=1/C22H32O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h9,12,15-17,19,23,25,27H,4-8,10-11H2,1-3H3/t12-,15+,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)=217.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.493 g/mol  logS: -3.13654  SlogP: 2.0276  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.213514  Sterimol/B1: 2.30665  Sterimol/B2: 3.68053  Sterimol/B3: 5.83605
  Sterimol/B4: 6.76816  Sterimol/L: 14.1519 
 
 Surface and Volume Properties
  Accessible surface: 532.403  Positive charged surface: 372.437  Negative charged surface: 159.966  Volume: 358.875
  Hydrophobic surface: 346.896  Hydrophilic surface: 185.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.