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PUBCHEM-ZINC04544220

 MMsINC code: MMs03131685
Type: Neutral
Formula: C10H20N2O4
SMILES:   OC(=O)C(NCCNC(CC)C(O)=O)CC
InChI:   InChI=1/C10H20N2O4/c1-3-7(9(13)14)11-5-6-12-8(4-2)10(15)16/h7-8,11-12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/t7-,8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.28 g/mol  logS: -0.17406  SlogP: -0.108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612451  Sterimol/B1: 3.08506  Sterimol/B2: 3.11802  Sterimol/B3: 3.72357
  Sterimol/B4: 5.49914  Sterimol/L: 13.8119 
 
 Surface and Volume Properties
  Accessible surface: 481.311  Positive charged surface: 328.821  Negative charged surface: 152.49  Volume: 226.625
  Hydrophobic surface: 247.873  Hydrophilic surface: 233.438
 
 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


MMs03131686
PUBCHEM-ZINC04544220