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AURORAFEINCHEMIE-ZINC04071797

 MMsINC code: MMs00465558
Type: Ionized
Formula: C8H14NO5-
SMILES:   O(C(C(OCC)C(=O)[O-])C(=O)N)CC
InChI:   InChI=1/C8H15NO5/c1-3-13-5(7(9)10)6(8(11)12)14-4-2/h5-6H,3-4H2,1-2H3,(H2,9,10)(H,11,12)/p-1/t5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=38.1186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.202 g/mol  logS: -1.06509  SlogP: -1.9682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688482  Sterimol/B1: 2.59368  Sterimol/B2: 3.50764  Sterimol/B3: 4.24537
  Sterimol/B4: 5.05917  Sterimol/L: 13.1254 
 
 Surface and Volume Properties
  Accessible surface: 414.401  Positive charged surface: 262.215  Negative charged surface: 152.186  Volume: 186.875
  Hydrophobic surface: 208.085  Hydrophilic surface: 206.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00465557
AURORAFEINCHEMIE-ZINC04071797