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ASINEX-ZINC03886438

 MMsINC code: MMs00291936
Type: Ionized
Formula: C11H14NO4-
SMILES:   O=C1N(C(C(=O)[O-])C)C(=O)C2C1CCCC2
InChI:   InChI=1/C11H15NO4/c1-6(11(15)16)12-9(13)7-4-2-3-5-8(7)10(12)14/h6-8H,2-5H2,1H3,(H,15,16)/p-1/t6-,7+,8+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.0075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.236 g/mol  logS: -1.87255  SlogP: -0.7  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132867  Sterimol/B1: 2.44623  Sterimol/B2: 3.6999  Sterimol/B3: 4.5695
  Sterimol/B4: 5.33492  Sterimol/L: 12.0935 
 
 Surface and Volume Properties
  Accessible surface: 407.976  Positive charged surface: 251.461  Negative charged surface: 156.514  Volume: 203
  Hydrophobic surface: 249.223  Hydrophilic surface: 158.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs00291935
ASINEX-ZINC03886438