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BACHEM-ZINC04899733

 MMsINC code: MMs00485262
Type: Neutral
Formula: C9H16N2O3
SMILES:   O(C(=O)C1N(CCC1)C(=O)C(N)C)C
InChI:   InChI=1/C9H16N2O3/c1-6(10)8(12)11-5-3-4-7(11)9(13)14-2/h6-7H,3-5,10H2,1-2H3/t6-,7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.238 g/mol  logS: -0.63624  SlogP: -0.5024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149801  Sterimol/B1: 1.969  Sterimol/B2: 3.7544  Sterimol/B3: 4.57296
  Sterimol/B4: 5.45632  Sterimol/L: 11.9453 
 
 Surface and Volume Properties
  Accessible surface: 404.723  Positive charged surface: 315.638  Negative charged surface: 89.0852  Volume: 193.875
  Hydrophobic surface: 277.246  Hydrophilic surface: 127.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00485263
BACHEM-ZINC04899733