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NCID-ZINC05541937

 MMsINC code: MMs02472276
Type: Neutral
Formula: C8H15NO7
SMILES:   O1C(CO)C(O)C(O)C(O)C1NCC(O)=O
InChI:   InChI=1/C8H15NO7/c10-2-3-5(13)6(14)7(15)8(16-3)9-1-4(11)12/h3,5-10,13-15H,1-2H2,(H,11,12)/t3-,5-,6+,7+,8-/m1/s1

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Potential Energy
Epot(MMFF94)=68.5442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.208 g/mol  logS: 1.28463  SlogP: -3.5395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105167  Sterimol/B1: 3.01871  Sterimol/B2: 3.29205  Sterimol/B3: 3.32585
  Sterimol/B4: 7.04069  Sterimol/L: 12.9896 
 
 Surface and Volume Properties
  Accessible surface: 433.332  Positive charged surface: 316.645  Negative charged surface: 116.687  Volume: 196.5
  Hydrophobic surface: 144.754  Hydrophilic surface: 288.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02472277
NCID-ZINC05541937