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PUBCHEM-ZINC05378208

 MMsINC code: MMs03251213
Type: Neutral
Formula: C6H12N2O3
SMILES:   OCCNC(=O)CNC(=O)C
InChI:   InChI=1/C6H12N2O3/c1-5(10)8-4-6(11)7-2-3-9/h9H,2-4H2,1H3,(H,7,11)(H,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.8244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.173 g/mol  logS: 0.2595  SlogP: -1.769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319526  Sterimol/B1: 2.57608  Sterimol/B2: 2.71793  Sterimol/B3: 3.03461
  Sterimol/B4: 3.70603  Sterimol/L: 13.2332 
 
 Surface and Volume Properties
  Accessible surface: 373.485  Positive charged surface: 275.297  Negative charged surface: 98.1886  Volume: 152.875
  Hydrophobic surface: 212.197  Hydrophilic surface: 161.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.