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AURORAFEINCHEMIE-ZINC03850707

 MMsINC code: MMs00457346
Type: Neutral
Formula: C12H21NO8
SMILES:   OC1CC(O)(CC(C(O)C(O)CO)C1NC(=O)C)C(O)=O
InChI:   InChI=1/C12H21NO8/c1-5(15)13-9-6(10(18)8(17)4-14)2-12(21,11(19)20)3-7(9)16/h6-10,14,16-18,21H,2-4H2,1H3,(H,13,15)(H,19,20)/t6-,7-,8+,9+,10-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=97.5254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.299 g/mol  logS: 0.61768  SlogP: -3.2082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202983  Sterimol/B1: 2.37768  Sterimol/B2: 3.40555  Sterimol/B3: 4.05869
  Sterimol/B4: 8.32495  Sterimol/L: 12.1479 
 
 Surface and Volume Properties
  Accessible surface: 483.435  Positive charged surface: 321.977  Negative charged surface: 161.458  Volume: 260.125
  Hydrophobic surface: 204.739  Hydrophilic surface: 278.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00457347
AURORAFEINCHEMIE-ZINC03850707