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SPECS-ZINC04104861

 MMsINC code: MMs03937044
Type: Neutral
Formula: C23H34O6
SMILES:   O1C23C1C(O)C(C(OC)=O)C2(CCC1C3CCC2CC(OC(=O)C)CCC12C)C
InChI:   InChI=1/C23H34O6/c1-12(24)28-14-7-9-21(2)13(11-14)5-6-16-15(21)8-10-22(3)17(20(26)27-4)18(25)19-23(16,22)29-19/h13-19,25H,5-11H2,1-4H3/t13-,14+,15+,16-,17-,18-,19-,21+,22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.519 g/mol  logS: -4.3064  SlogP: 2.8521  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.133475  Sterimol/B1: 4.04463  Sterimol/B2: 4.59709  Sterimol/B3: 4.9282
  Sterimol/B4: 5.02233  Sterimol/L: 18.6251 
 
 Surface and Volume Properties
  Accessible surface: 617.454  Positive charged surface: 446.208  Negative charged surface: 171.246  Volume: 390.125
  Hydrophobic surface: 478.109  Hydrophilic surface: 139.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.