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PUBCHEM-ZINC06929291

 MMsINC code: MMs03904947
Type: Neutral
Formula: C9H18N2O4
SMILES:   OC(=O)C(NC(C(O)=O)C)CCCCN
InChI:   InChI=1/C9H18N2O4/c1-6(8(12)13)11-7(9(14)15)4-2-3-5-10/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6-,7+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.253 g/mol  logS: 0.02696  SlogP: -0.3687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100509  Sterimol/B1: 2.21005  Sterimol/B2: 2.23834  Sterimol/B3: 4.87793
  Sterimol/B4: 7.28775  Sterimol/L: 13.574 
 
 Surface and Volume Properties
  Accessible surface: 450.561  Positive charged surface: 319.617  Negative charged surface: 130.944  Volume: 209
  Hydrophobic surface: 182.032  Hydrophilic surface: 268.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.