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BACHEM-ZINC04899479

 MMsINC code: MMs00484926
Type: Neutral
Formula: C8H14N2O3
SMILES:   OC(=O)C1N(CCC1)C(=O)CNC
InChI:   InChI=1/C8H14N2O3/c1-9-5-7(11)10-4-2-3-6(10)8(12)13/h6,9H,2-5H2,1H3,(H,12,13)/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.211 g/mol  logS: 0.02772  SlogP: -0.7186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700083  Sterimol/B1: 3.01745  Sterimol/B2: 3.08411  Sterimol/B3: 4.15986
  Sterimol/B4: 4.4945  Sterimol/L: 11.8488 
 
 Surface and Volume Properties
  Accessible surface: 388.157  Positive charged surface: 301.875  Negative charged surface: 86.2826  Volume: 178.375
  Hydrophobic surface: 254.523  Hydrophilic surface: 133.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00484927
BACHEM-ZINC04899479