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ASINEX-ZINC01420805

 MMsINC code: MMs00254065
Type: Ionized
Formula: C12H20NO5-
SMILES:   O(CC(=O)[O-])C1CCN(CC1)C(OC(C)(C)C)=O
InChI:   InChI=1/C12H21NO5/c1-12(2,3)18-11(16)13-6-4-9(5-7-13)17-8-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.294 g/mol  logS: -1.66688  SlogP: 0.1524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784685  Sterimol/B1: 2.08241  Sterimol/B2: 3.85374  Sterimol/B3: 4.39237
  Sterimol/B4: 5.0784  Sterimol/L: 15.7145 
 
 Surface and Volume Properties
  Accessible surface: 504.611  Positive charged surface: 349.181  Negative charged surface: 155.43  Volume: 252
  Hydrophobic surface: 330.93  Hydrophilic surface: 173.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00254064
ASINEX-ZINC01420805