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ENAMINE-ZINC04745104

 MMsINC code: MMs01551499
Type: Neutral
Formula: C18H29NO9
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(=O)C)C1OC(C)(C)C
InChI:   InChI=1/C18H29NO9/c1-9(20)19-14-16(26-12(4)23)15(25-11(3)22)13(8-24-10(2)21)27-17(14)28-18(5,6)7/h13-17H,8H2,1-7H3,(H,19,20)/t13-,14-,15+,16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.428 g/mol  logS: -2.31354  SlogP: 0.4576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194713  Sterimol/B1: 3.54877  Sterimol/B2: 4.44556  Sterimol/B3: 4.56835
  Sterimol/B4: 8.89475  Sterimol/L: 14.9139 
 
 Surface and Volume Properties
  Accessible surface: 674.812  Positive charged surface: 439.289  Negative charged surface: 235.522  Volume: 371.25
  Hydrophobic surface: 499.923  Hydrophilic surface: 174.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.