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PUBCHEM-ZINC02015965

 MMsINC code: MMs02852148
Type: Neutral
Formula: C9H16N2O4
SMILES:   OC(=O)C(NC(=O)C)CCCNC(=O)C
InChI:   InChI=1/C9H16N2O4/c1-6(12)10-5-3-4-8(9(14)15)11-7(2)13/h8H,3-5H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.1789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.237 g/mol  logS: -0.34978  SlogP: -0.508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530253  Sterimol/B1: 3.00694  Sterimol/B2: 3.0834  Sterimol/B3: 4.11781
  Sterimol/B4: 5.82778  Sterimol/L: 13.5737 
 
 Surface and Volume Properties
  Accessible surface: 457.516  Positive charged surface: 298.09  Negative charged surface: 159.426  Volume: 206.125
  Hydrophobic surface: 268.634  Hydrophilic surface: 188.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02852149
PUBCHEM-ZINC02015965