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PUBCHEM-ZINC06562927

 MMsINC code: MMs03796909
Type: Neutral
Formula: C12H19NO8
SMILES:   O1C(C(O)C(O)CO)C(NC(=O)C)C(O)C=C1C(OC)=O
InChI:   InChI=1/C12H19NO8/c1-5(15)13-9-6(16)3-8(12(19)20-2)21-11(9)10(18)7(17)4-14/h3,6-7,9-11,14,16-18H,4H2,1-2H3,(H,13,15)/t6-,7-,9+,10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.283 g/mol  logS: -0.10955  SlogP: -2.9782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650989  Sterimol/B1: 3.08008  Sterimol/B2: 3.16686  Sterimol/B3: 4.59716
  Sterimol/B4: 8.16799  Sterimol/L: 14.4193 
 
 Surface and Volume Properties
  Accessible surface: 521.004  Positive charged surface: 391.312  Negative charged surface: 129.692  Volume: 265.875
  Hydrophobic surface: 293.026  Hydrophilic surface: 227.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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.