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BACHEM-ZINC03995565

MMsINC code: MMs00484622

Type: Neutral
Formula: C7H12N2O5
SMILES:   OC(=O)C(N)CCC(=O)NCC(O)=O
InChI:   InChI=1/C7H12N2O5/c8-4(7(13)14)1-2-5(10)9-3-6(11)12/h4H,1-3,8H2,(H,9,10)(H,11,12)(H,13,14)/t4-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=23.8824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.182 g/mol  logS: 0.47016  SlogP: -1.6207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443402  Sterimol/B1: 2.72398  Sterimol/B2: 2.86965  Sterimol/B3: 2.99216
  Sterimol/B4: 4.0506  Sterimol/L: 14.3473 
 
 Surface and Volume Properties
  Accessible surface: 411.106  Positive charged surface: 271.476  Negative charged surface: 139.631  Volume: 174.625
  Hydrophobic surface: 109.79  Hydrophilic surface: 301.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs00484623
BACHEM-ZINC03995565