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PUBCHEM-ZINC03651654

 MMsINC code: MMs03034214
Type: Neutral
Formula: C8H16N2O3
SMILES:   OC(=O)C(NCC(=O)NCC)CC
InChI:   InChI=1/C8H16N2O3/c1-3-6(8(12)13)10-5-7(11)9-4-2/h6,10H,3-5H2,1-2H3,(H,9,11)(H,12,13)/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.227 g/mol  logS: -0.38208  SlogP: -0.4247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787536  Sterimol/B1: 2.52894  Sterimol/B2: 2.61358  Sterimol/B3: 3.6335
  Sterimol/B4: 5.12949  Sterimol/L: 13.9812 
 
 Surface and Volume Properties
  Accessible surface: 419.796  Positive charged surface: 298  Negative charged surface: 121.796  Volume: 186.5
  Hydrophobic surface: 227.108  Hydrophilic surface: 192.688
 
 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


MMs03034215
PUBCHEM-ZINC03651654