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ACROSORGANICS-ZINC02390893

 MMsINC code: MMs00013617
Type: Ionized
Formula: C10H17N2O5-
SMILES:   O(C(C)(C)C)C(=O)NC(CCC(=O)N)C(=O)[O-]
InChI:   InChI=1/C10H18N2O5/c1-10(2,3)17-9(16)12-6(8(14)15)4-5-7(11)13/h6H,4-5H2,1-3H3,(H2,11,13)(H,12,16)(H,14,15)/p-1/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.92917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.255 g/mol  logS: -1.4401  SlogP: -1.1049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109839  Sterimol/B1: 3.13816  Sterimol/B2: 3.35414  Sterimol/B3: 3.86276
  Sterimol/B4: 7.20145  Sterimol/L: 12.612 
 
 Surface and Volume Properties
  Accessible surface: 474.614  Positive charged surface: 302.541  Negative charged surface: 172.073  Volume: 227.625
  Hydrophobic surface: 196.755  Hydrophilic surface: 277.859
 
 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:


MMs00013616
ACROSORGANICS-ZINC02390893