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NCID-ZINC05124395

 MMsINC code: MMs02443577
Type: Neutral
Formula: C9H13NO5
SMILES:   O=C1NC(C(O)=O)C(C(C)C)C1C(O)=O
InChI:   InChI=1/C9H13NO5/c1-3(2)4-5(8(12)13)7(11)10-6(4)9(14)15/h3-6H,1-2H3,(H,10,11)(H,12,13)(H,14,15)/t4-,5+,6-/m0/s1

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Potential Energy
Epot(MMFF94)=36.9225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.205 g/mol  logS: -1.09409  SlogP: -0.4576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.417859  Sterimol/B1: 2.24226  Sterimol/B2: 3.4574  Sterimol/B3: 3.67458
  Sterimol/B4: 7.16608  Sterimol/L: 10.2352 
 
 Surface and Volume Properties
  Accessible surface: 376.033  Positive charged surface: 228.629  Negative charged surface: 147.405  Volume: 184.875
  Hydrophobic surface: 114.615  Hydrophilic surface: 261.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02443578
NCID-ZINC05124395