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PUBCHEM-ZINC05573672

 MMsINC code: MMs03310949
Type: Neutral
Formula: C9H16N2O3
SMILES:   OC(=O)C1N(CCC1)CC(=O)NCC
InChI:   InChI=1/C9H16N2O3/c1-2-10-8(12)6-11-5-3-4-7(11)9(13)14/h7H,2-6H2,1H3,(H,10,12)(H,13,14)/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.238 g/mol  logS: -0.53643  SlogP: -0.3285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614858  Sterimol/B1: 2.7557  Sterimol/B2: 3.22523  Sterimol/B3: 4.31574
  Sterimol/B4: 4.41283  Sterimol/L: 13.1603 
 
 Surface and Volume Properties
  Accessible surface: 422.444  Positive charged surface: 315.431  Negative charged surface: 107.013  Volume: 193.875
  Hydrophobic surface: 267.01  Hydrophilic surface: 155.434
 
 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: no related molecules available.