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NCID-ZINC04887179

 MMsINC code: MMs02412548
Type: Ionized
Formula: C12H21N2O6-
SMILES:   O(CC)C(=O)NC(CCCCNC(OCC)=O)C(=O)[O-]
InChI:   InChI=1/C12H22N2O6/c1-3-19-11(17)13-8-6-5-7-9(10(15)16)14-12(18)20-4-2/h9H,3-8H2,1-2H3,(H,13,17)(H,14,18)(H,15,16)/p-1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=-20.9253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.308 g/mol  logS: -1.60534  SlogP: -0.2326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517897  Sterimol/B1: 3.24466  Sterimol/B2: 4.34361  Sterimol/B3: 4.82603
  Sterimol/B4: 6.98306  Sterimol/L: 17.5267 
 
 Surface and Volume Properties
  Accessible surface: 586.729  Positive charged surface: 409.836  Negative charged surface: 176.893  Volume: 272.625
  Hydrophobic surface: 341.866  Hydrophilic surface: 244.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02412547
NCID-ZINC04887179