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ACROSORGANICS-ZINC03831029

 MMsINC code: MMs00015185
Type: Neutral
Formula: C7H17NO5
SMILES:   OC(C(O)C(O)CO)C(O)CNC
InChI:   InChI=1/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/t4-,5-,6+,7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.215 g/mol  logS: 1.65522  SlogP: -3.3583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687104  Sterimol/B1: 2.81361  Sterimol/B2: 3.31899  Sterimol/B3: 3.58208
  Sterimol/B4: 3.65437  Sterimol/L: 14.31 
 
 Surface and Volume Properties
  Accessible surface: 402.533  Positive charged surface: 320.126  Negative charged surface: 82.407  Volume: 183.625
  Hydrophobic surface: 195.117  Hydrophilic surface: 207.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00015186
ACROSORGANICS-ZINC03831029