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NCID-ZINC04897358

 MMsINC code: MMs02414371
Type: Ionized
Formula: C7H10NO3-
SMILES:   O=C1NC(C(=O)[O-])C(C1)CC
InChI:   InChI=1/C7H11NO3/c1-2-4-3-5(9)8-6(4)7(10)11/h4,6H,2-3H2,1H3,(H,8,9)(H,10,11)/p-1/t4-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=25.5121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.161 g/mol  logS: -0.96892  SlogP: -1.349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239347  Sterimol/B1: 2.72715  Sterimol/B2: 3.30437  Sterimol/B3: 4.21453
  Sterimol/B4: 4.91784  Sterimol/L: 9.08734 
 
 Surface and Volume Properties
  Accessible surface: 328.924  Positive charged surface: 188.231  Negative charged surface: 140.694  Volume: 144.25
  Hydrophobic surface: 149.724  Hydrophilic surface: 179.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02414370
NCID-ZINC04897358