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NIH-ZINC03794711

 MMsINC code: MMs02525951
Type: Neutral
Formula: C10H21NO4
SMILES:   OC1C(O)C(O)CN(CCCC)C1CO
InChI:   InChI=1/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.281 g/mol  logS: 0.12869  SlogP: -1.4543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879445  Sterimol/B1: 2.69464  Sterimol/B2: 3.43205  Sterimol/B3: 4.43077
  Sterimol/B4: 5.39954  Sterimol/L: 13.042 
 
 Surface and Volume Properties
  Accessible surface: 443.19  Positive charged surface: 354.252  Negative charged surface: 88.9382  Volume: 215.25
  Hydrophobic surface: 247.037  Hydrophilic surface: 196.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02525952
NIH-ZINC03794711