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PUBCHEM-ZINC03775177

 MMsINC code: MMs03075646
Type: Neutral
Formula: C8H15NO4
SMILES:   OC1C(O)C2N(CC1O)CCC2O
InChI:   InChI=1/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.211 g/mol  logS: 0.82228  SlogP: -2.4821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134727  Sterimol/B1: 2.89415  Sterimol/B2: 3.08205  Sterimol/B3: 3.55677
  Sterimol/B4: 5.01605  Sterimol/L: 10.1226 
 
 Surface and Volume Properties
  Accessible surface: 363.464  Positive charged surface: 297.447  Negative charged surface: 66.0178  Volume: 172.75
  Hydrophobic surface: 195.025  Hydrophilic surface: 168.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03075647
PUBCHEM-ZINC03775177