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NCID-ZINC01713573

 MMsINC code: MMs02340010
Type: Ionized
Formula: C10H18NO5-
SMILES:   O(CC(C(O)C(=O)NCCC(=O)[O-])(C)C)C
InChI:   InChI=1/C10H19NO5/c1-10(2,6-16-3)8(14)9(15)11-5-4-7(12)13/h8,14H,4-6H2,1-3H3,(H,11,15)(H,12,13)/p-1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=23.3529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.256 g/mol  logS: -0.44673  SlogP: -1.7239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150075  Sterimol/B1: 2.46041  Sterimol/B2: 3.49549  Sterimol/B3: 4.33822
  Sterimol/B4: 6.33076  Sterimol/L: 14.0582 
 
 Surface and Volume Properties
  Accessible surface: 459.264  Positive charged surface: 315.975  Negative charged surface: 143.29  Volume: 222.625
  Hydrophobic surface: 263.482  Hydrophilic surface: 195.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02340009
NCID-ZINC01713573