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PUBCHEM-ZINC05922044

 MMsINC code: MMs03444354
Type: Neutral
Formula: C23H34O6
SMILES:   O1C(CC(O)CC1=O)CCC1C2C(=CC(O)C1C)C=CCC2OC(=O)C(CC)C
InChI:   InChI=1/C23H34O6/c1-4-13(2)23(27)29-20-7-5-6-15-10-19(25)14(3)18(22(15)20)9-8-17-11-16(24)12-21(26)28-17/h5-6,10,13-14,16-20,22,24-25H,4,7-9,11-12H2,1-3H3/t13-,14-,16+,17-,18+,19+,20+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.519 g/mol  logS: -3.00117  SlogP: 2.9203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175839  Sterimol/B1: 2.32834  Sterimol/B2: 3.28517  Sterimol/B3: 6.5678
  Sterimol/B4: 7.51704  Sterimol/L: 17.9433 
 
 Surface and Volume Properties
  Accessible surface: 677.645  Positive charged surface: 474.486  Negative charged surface: 203.159  Volume: 400.25
  Hydrophobic surface: 439.536  Hydrophilic surface: 238.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.