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PUBCHEM-ZINC04690334

 MMsINC code: MMs03157291
Type: Neutral
Formula: C9H15NO4
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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.222 g/mol  logS: -0.54975  SlogP: 0.1001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531531  Sterimol/B1: 2.78045  Sterimol/B2: 3.38039  Sterimol/B3: 3.45429
  Sterimol/B4: 4.32024  Sterimol/L: 14.1473 
 
 Surface and Volume Properties
  Accessible surface: 418.727  Positive charged surface: 307.701  Negative charged surface: 111.026  Volume: 189
  Hydrophobic surface: 270.72  Hydrophilic surface: 148.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03157292
PUBCHEM-ZINC04690334