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SIAL-ZINC04535979

 MMsINC code: MMs03919317
Type: Neutral
Formula: C12H21NO11
SMILES:   O1C(C(O)=O)C(O)C(O)C(O)C1OC(C(N)C=O)C(O)C(O)CO
InChI:   InChI=1/C12H21NO11/c13-3(1-14)9(5(17)4(16)2-15)23-12-8(20)6(18)7(19)10(24-12)11(21)22/h1,3-10,12,15-20H,2,13H2,(H,21,22)/t3-,4+,5+,6-,7+,8-,9-,10-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.296 g/mol  logS: 1.5901  SlogP: -5.4959  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.222317  Sterimol/B1: 3.14952  Sterimol/B2: 3.52713  Sterimol/B3: 4.8479
  Sterimol/B4: 7.17119  Sterimol/L: 12.3981 
 
 Surface and Volume Properties
  Accessible surface: 528.056  Positive charged surface: 369.634  Negative charged surface: 158.422  Volume: 286.5
  Hydrophobic surface: 139.606  Hydrophilic surface: 388.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 9  Hydrogen bond acceptors: 12  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.