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PUBCHEM-ZINC05973055

 MMsINC code: MMs03468558
Type: Neutral
Formula: C12H25NO5
SMILES:   O1C(CO)C(O)C(N)C(O)C1OCCCCCC
InChI:   InChI=1/C12H25NO5/c1-2-3-4-5-6-17-12-11(16)9(13)10(15)8(7-14)18-12/h8-12,14-16H,2-7,13H2,1H3/t8-,9+,10+,11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.334 g/mol  logS: -1.06377  SlogP: -0.6504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419348  Sterimol/B1: 2.93153  Sterimol/B2: 3.349  Sterimol/B3: 4.72601
  Sterimol/B4: 5.67121  Sterimol/L: 16.4044 
 
 Surface and Volume Properties
  Accessible surface: 533.232  Positive charged surface: 431.823  Negative charged surface: 101.409  Volume: 262.875
  Hydrophobic surface: 328.398  Hydrophilic surface: 204.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03468559
PUBCHEM-ZINC05973055