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PUBCHEM-ZINC04690334

MMsINC code: MMs03157292

Type: Ionized
Formula: C9H14NO4-
SMILES:   O(CC(=O)N1CCCCC1)CC(=O)[O-]
InChI:   InChI=1/C9H15NO4/c11-8(6-14-7-9(12)13)10-4-2-1-3-5-10/h1-7H2,(H,12,13)/p-1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=46.1003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.214 g/mol  logS: -0.8102  SlogP: -1.2346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729096  Sterimol/B1: 3.07021  Sterimol/B2: 3.4075  Sterimol/B3: 3.50768
  Sterimol/B4: 4.48116  Sterimol/L: 13.335 
 
 Surface and Volume Properties
  Accessible surface: 413.79  Positive charged surface: 278.039  Negative charged surface: 135.751  Volume: 187.75
  Hydrophobic surface: 264.914  Hydrophilic surface: 148.876
 
 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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MMs03157291
PUBCHEM-ZINC04690334