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NCID-ZINC01649593

 MMsINC code: MMs02289551
Type: Neutral
Formula: C7H11NO3
SMILES:   O(C(=O)C(N)C(O)C)CC#C
InChI:   InChI=1/C7H11NO3/c1-3-4-11-7(10)6(8)5(2)9/h1,5-6,9H,4,8H2,2H3/t5-,6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.169 g/mol  logS: -0.73339  SlogP: -1.12909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081245  Sterimol/B1: 2.78978  Sterimol/B2: 2.84152  Sterimol/B3: 3.10179
  Sterimol/B4: 4.73741  Sterimol/L: 11.9507 
 
 Surface and Volume Properties
  Accessible surface: 373.417  Positive charged surface: 225.059  Negative charged surface: 148.358  Volume: 157.125
  Hydrophobic surface: 196.788  Hydrophilic surface: 176.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.