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MAYBRIDGE-ZINC00153334

 MMsINC code: MMs02142369
Type: Neutral
Formula: C10H16N2O5
SMILES:   O=C1NCCCCC1NC(=O)COCC(O)=O
InChI:   InChI=1/C10H16N2O5/c13-8(5-17-6-9(14)15)12-7-3-1-2-4-11-10(7)16/h7H,1-6H2,(H,11,16)(H,12,13)(H,14,15)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=83.0631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.247 g/mol  logS: -0.82831  SlogP: -1.1275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112497  Sterimol/B1: 2.77314  Sterimol/B2: 2.95107  Sterimol/B3: 5.00735
  Sterimol/B4: 5.24529  Sterimol/L: 14.3308 
 
 Surface and Volume Properties
  Accessible surface: 458.855  Positive charged surface: 318.223  Negative charged surface: 140.632  Volume: 213.875
  Hydrophobic surface: 248.744  Hydrophilic surface: 210.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02142370
MAYBRIDGE-ZINC00153334