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NCID-ZINC01669835

 MMsINC code: MMs02305915
Type: Neutral
Formula: C9H13NO6
SMILES:   OC(=O)C(NC(=O)C)(CCC(=O)C)C(O)=O
InChI:   InChI=1/C9H13NO6/c1-5(11)3-4-9(7(13)14,8(15)16)10-6(2)12/h3-4H2,1-2H3,(H,10,12)(H,13,14)(H,15,16)

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Potential Energy
Epot(MMFF94)=44.7602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.204 g/mol  logS: -0.18455  SlogP: -0.6003  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.154567  Sterimol/B1: 3.51448  Sterimol/B2: 4.1733  Sterimol/B3: 4.4552
  Sterimol/B4: 4.45666  Sterimol/L: 13.2849 
 
 Surface and Volume Properties
  Accessible surface: 429.496  Positive charged surface: 256.875  Negative charged surface: 172.621  Volume: 198.375
  Hydrophobic surface: 212.937  Hydrophilic surface: 216.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02305916
NCID-ZINC01669835