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IFLAB-ZINC02456219

 MMsINC code: MMs01989502
Type: Neutral
Formula: C7H12N2O3
SMILES:   OC(=O)CC(=O)N1CCNCC1
InChI:   InChI=1/C7H12N2O3/c10-6(5-7(11)12)9-3-1-8-2-4-9/h8H,1-5H2,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.184 g/mol  logS: 0.54934  SlogP: -1.1071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857774  Sterimol/B1: 2.5241  Sterimol/B2: 2.85988  Sterimol/B3: 3.5749
  Sterimol/B4: 4.82231  Sterimol/L: 11.6974 
 
 Surface and Volume Properties
  Accessible surface: 355.97  Positive charged surface: 279.655  Negative charged surface: 76.3153  Volume: 159
  Hydrophobic surface: 198.46  Hydrophilic surface: 157.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.