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NCID-ZINC01560198

 MMsINC code: MMs02222685
Type: Neutral
Formula: C7H11NO4
SMILES:   OC(=O)C1N(C)C(CC1)C(O)=O
InChI:   InChI=1/C7H11NO4/c1-8-4(6(9)10)2-3-5(8)7(11)12/h4-5H,2-3H2,1H3,(H,9,10)(H,11,12)/t4-,5+

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Potential Energy
Epot(MMFF94)=43.6427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.168 g/mol  logS: -0.03249  SlogP: -0.3816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187805  Sterimol/B1: 2.07277  Sterimol/B2: 2.5724  Sterimol/B3: 3.84
  Sterimol/B4: 5.83213  Sterimol/L: 11.0614 
 
 Surface and Volume Properties
  Accessible surface: 346.126  Positive charged surface: 239.084  Negative charged surface: 107.042  Volume: 153.25
  Hydrophobic surface: 167.475  Hydrophilic surface: 178.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02222686
NCID-ZINC01560198