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SIAL-ZINC02575147

 MMsINC code: MMs03914626
Type: Neutral
Formula: C12H21NO9
SMILES:   O1C(C(O)C(O)CO)C(NC(=O)C)C(O)CC1(OC)C(O)=O
InChI:   InChI=1/C12H21NO9/c1-5(15)13-8-6(16)3-12(21-2,11(19)20)22-10(8)9(18)7(17)4-14/h6-10,14,16-18H,3-4H2,1-2H3,(H,13,15)(H,19,20)/t6-,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)=110.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.298 g/mol  logS: 0.352  SlogP: -3.2177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202692  Sterimol/B1: 3.93085  Sterimol/B2: 4.31239  Sterimol/B3: 5.87469
  Sterimol/B4: 5.99594  Sterimol/L: 12.3711 
 
 Surface and Volume Properties
  Accessible surface: 516.582  Positive charged surface: 376.493  Negative charged surface: 140.088  Volume: 276.875
  Hydrophobic surface: 254.311  Hydrophilic surface: 262.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  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


MMs03914627
SIAL-ZINC02575147