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NCID-ZINC01620474

 MMsINC code: MMs02268653
Type: Neutral
Formula: C6H9NO3
SMILES:   OC(=O)C(N)(CC#C)CO
InChI:   InChI=1/C6H9NO3/c1-2-3-6(7,4-8)5(9)10/h1,8H,3-4,7H2,(H,9,10)/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.142 g/mol  logS: 0.12423  SlogP: -1.21589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250596  Sterimol/B1: 3.01489  Sterimol/B2: 3.13225  Sterimol/B3: 3.66757
  Sterimol/B4: 4.73152  Sterimol/L: 10.4859 
 
 Surface and Volume Properties
  Accessible surface: 322.666  Positive charged surface: 197.661  Negative charged surface: 125.005  Volume: 136.25
  Hydrophobic surface: 142.662  Hydrophilic surface: 180.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.