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IFLAB-ZINC02457172

 MMsINC code: MMs01990284
Type: Neutral
Formula: C7H12N2O3
SMILES:   OC(=O)C(=O)N1CCN(CC1)C
InChI:   InChI=1/C7H12N2O3/c1-8-2-4-9(5-3-8)6(10)7(11)12/h2-5H2,1H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.184 g/mol  logS: 0.30031  SlogP: -1.155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941242  Sterimol/B1: 2.57413  Sterimol/B2: 3.13234  Sterimol/B3: 3.47822
  Sterimol/B4: 4.50501  Sterimol/L: 11.6801 
 
 Surface and Volume Properties
  Accessible surface: 350.42  Positive charged surface: 276.054  Negative charged surface: 74.3663  Volume: 157
  Hydrophobic surface: 214.974  Hydrophilic surface: 135.446
 
 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: no related molecules available.