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NCID-ZINC05203011

 MMsINC code: MMs02448578
Type: Neutral
Formula: C8H11NO4
SMILES:   O=C1NC(=O)CCC1CCC(O)=O
InChI:   InChI=1/C8H11NO4/c10-6-3-1-5(8(13)9-6)2-4-7(11)12/h5H,1-4H2,(H,11,12)(H,9,10,13)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-2.62927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.179 g/mol  logS: -0.21896  SlogP: -0.096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657656  Sterimol/B1: 2.5541  Sterimol/B2: 2.64769  Sterimol/B3: 3.32072
  Sterimol/B4: 5.25195  Sterimol/L: 12.7187 
 
 Surface and Volume Properties
  Accessible surface: 359.846  Positive charged surface: 224.352  Negative charged surface: 135.494  Volume: 161.375
  Hydrophobic surface: 145.763  Hydrophilic surface: 214.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02448579
NCID-ZINC05203011