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NCID-ZINC01720045

 MMsINC code: MMs02345036
Type: Neutral
Formula: C9H15NO4
SMILES:   O(C=C)C(=O)NC(C(CC)C)C(O)=O
InChI:   InChI=1/C9H15NO4/c1-4-6(3)7(8(11)12)10-9(13)14-5-2/h5-7H,2,4H2,1,3H3,(H,10,13)(H,11,12)/t6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=30.6124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.222 g/mol  logS: -1.25319  SlogP: 1.3554  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.121188  Sterimol/B1: 2.51683  Sterimol/B2: 2.74512  Sterimol/B3: 3.78346
  Sterimol/B4: 7.31828  Sterimol/L: 12.9853 
 
 Surface and Volume Properties
  Accessible surface: 422.793  Positive charged surface: 246.547  Negative charged surface: 176.246  Volume: 194.875
  Hydrophobic surface: 214.431  Hydrophilic surface: 208.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02345037
NCID-ZINC01720045