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PUBCHEM-ZINC03786134

 MMsINC code: MMs03076144
Type: Ionized
Formula: C8H15NO4
SMILES:   OC1C([NH+]2C(C1[O-])C(O)CC2)CO
InChI:   InChI=1/C8H14NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-12H,1-3H2/q-1/p+1/t4-,5+,6-,7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.211 g/mol  logS: 0.77515  SlogP: -3.461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221556  Sterimol/B1: 2.71204  Sterimol/B2: 3.23577  Sterimol/B3: 3.27439
  Sterimol/B4: 6.19493  Sterimol/L: 9.45085 
 
 Surface and Volume Properties
  Accessible surface: 358.422  Positive charged surface: 267.939  Negative charged surface: 90.4835  Volume: 170.375
  Hydrophobic surface: 191.086  Hydrophilic surface: 167.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs03076143
PUBCHEM-ZINC03786134