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NCID-ZINC01673853

 MMsINC code: MMs02309629
Type: Neutral
Formula: C9H15NO5
SMILES:   O(C(=O)CNC(=O)CCCC(O)=O)CC
InChI:   InChI=1/C9H15NO5/c1-2-15-9(14)6-10-7(11)4-3-5-8(12)13/h2-6H2,1H3,(H,10,11)(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.5541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.221 g/mol  logS: -0.45994  SlogP: -0.0794  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0162564  Sterimol/B1: 2.37476  Sterimol/B2: 2.37573  Sterimol/B3: 2.9579
  Sterimol/B4: 3.48123  Sterimol/L: 17.8993 
 
 Surface and Volume Properties
  Accessible surface: 462.43  Positive charged surface: 325.445  Negative charged surface: 136.985  Volume: 201.875
  Hydrophobic surface: 244.463  Hydrophilic surface: 217.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02309630
NCID-ZINC01673853