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PUBCHEM-ZINC06073933

 MMsINC code: MMs03526648
Type: Neutral
Formula: C21H21NO10
SMILES:   O1CC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1cc(c2c1cccc2)C(=O)C(O)=
O
InChI:   InChI=1/C21H21NO10/c1-10(23)30-16-9-29-20(19(32-12(3)25)18(16)31-11(2)24)22-8-14(17(26)21(27)28)13-6-4-5-7-15(13)22/h4-8,16,18-20H,9H2,1-3H3,(H,27,28)/t16-,18-,19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.396 g/mol  logS: -3.28834  SlogP: 1.328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.485766  Sterimol/B1: 3.9291  Sterimol/B2: 5.42621  Sterimol/B3: 6.17552
  Sterimol/B4: 7.78144  Sterimol/L: 14.1661 
 
 Surface and Volume Properties
  Accessible surface: 627.022  Positive charged surface: 356.065  Negative charged surface: 267.764  Volume: 380.875
  Hydrophobic surface: 419.836  Hydrophilic surface: 207.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03526649
PUBCHEM-ZINC06073933