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PUBCHEM-ZINC05973480

 MMsINC code: MMs03469054
Type: Neutral
Formula: C10H21NO4
SMILES:   OC1C(O)C(N(CCCC)C1CO)CO
InChI:   InChI=1/C10H21NO4/c1-2-3-4-11-7(5-12)9(14)10(15)8(11)6-13/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)=95.5774 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: 0.259249  Sterimol/B1: 3.23469  Sterimol/B2: 4.40823  Sterimol/B3: 4.72907
  Sterimol/B4: 4.73723  Sterimol/L: 12.0943 
 
 Surface and Volume Properties
  Accessible surface: 438.22  Positive charged surface: 365.018  Negative charged surface: 73.2021  Volume: 216.375
  Hydrophobic surface: 250.943  Hydrophilic surface: 187.277
 
 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


MMs03469055
PUBCHEM-ZINC05973480