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PUBCHEM-ZINC05781663

 MMsINC code: MMs03383604
Type: Ionized
Formula: C12H21NO5
SMILES:   O(C(=O)CCC)C1C[NH+]2C(C([O-])C1O)C(O)CC2
InChI:   InChI=1/C12H20NO5/c1-2-3-9(15)18-8-6-13-5-4-7(14)10(13)12(17)11(8)16/h7-8,10-12,14,16H,2-6H2,1H3/q-1/p+1/t7-,8-,10+,11+,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.302 g/mol  logS: -0.55991  SlogP: -2.11  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.060325  Sterimol/B1: 2.82668  Sterimol/B2: 3.61923  Sterimol/B3: 3.84905
  Sterimol/B4: 5.1619  Sterimol/L: 14.9564 
 
 Surface and Volume Properties
  Accessible surface: 483.524  Positive charged surface: 358.036  Negative charged surface: 125.488  Volume: 243
  Hydrophobic surface: 323.503  Hydrophilic surface: 160.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 1
  Chiral centers: 5
 
 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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Parent related molecule:


MMs03383603
PUBCHEM-ZINC05781663