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SIAL-ZINC04557436

 MMsINC code: MMs03923001
Type: Neutral
Formula: C6H11NO4
SMILES:   O(C(=O)CC(N)C(O)=O)CC
InChI:   InChI=1/C6H11NO4/c1-2-11-5(8)3-4(7)6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.1708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.157 g/mol  logS: 0.10496  SlogP: -0.6485  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0649303  Sterimol/B1: 2.57884  Sterimol/B2: 2.72513  Sterimol/B3: 3.18968
  Sterimol/B4: 4.21596  Sterimol/L: 12.3265 
 
 Surface and Volume Properties
  Accessible surface: 358.913  Positive charged surface: 243.72  Negative charged surface: 115.193  Volume: 148
  Hydrophobic surface: 158.527  Hydrophilic surface: 200.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.