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NCID-ZINC04721880

 MMsINC code: MMs02397296
Type: Neutral
Formula: C24H34O7
SMILES:   O(C)C12C(C3CCC(O)(C(=O)COC(=O)C)C3(CC1O)C)CCC1=CC(=O)CCC12C
InChI:   InChI=1/C24H34O7/c1-14(25)31-13-20(28)23(29)10-8-17-18-6-5-15-11-16(26)7-9-21(15,2)24(18,30-4)19(27)12-22(17,23)3/h11,17-19,27,29H,5-10,12-13H2,1-4H3/t17-,18-,19+,21+,22+,23+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=321.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.529 g/mol  logS: -2.99225  SlogP: 2.1214  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.174676  Sterimol/B1: 4.16447  Sterimol/B2: 4.53465  Sterimol/B3: 4.79985
  Sterimol/B4: 6.19698  Sterimol/L: 15.6456 
 
 Surface and Volume Properties
  Accessible surface: 620.493  Positive charged surface: 409.213  Negative charged surface: 211.28  Volume: 400.75
  Hydrophobic surface: 423.089  Hydrophilic surface: 197.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.