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PUBCHEM-ZINC02575032

 MMsINC code: MMs02903470
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.165 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: 0.0641776  Sterimol/B1: 2.14723  Sterimol/B2: 2.81237  Sterimol/B3: 4.05151
  Sterimol/B4: 5.76576  Sterimol/L: 13.8833 
 
 Surface and Volume Properties
  Accessible surface: 474.828  Positive charged surface: 327.85  Negative charged surface: 146.978  Volume: 228.75
  Hydrophobic surface: 242.336  Hydrophilic surface: 232.492
 
 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


MMs02903471
PUBCHEM-ZINC02575032