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NCID-ZINC01702120

 MMsINC code: MMs02331495
Type: Neutral
Formula: C6H13NO3
SMILES:   OC(CCC(N)C)C(O)=O
InChI:   InChI=1/C6H13NO3/c1-4(7)2-3-5(8)6(9)10/h4-5,8H,2-3,7H2,1H3,(H,9,10)/t4-,5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.4501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.174 g/mol  logS: 0.19405  SlogP: -0.4407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086097  Sterimol/B1: 2.89143  Sterimol/B2: 2.99779  Sterimol/B3: 3.21341
  Sterimol/B4: 4.11974  Sterimol/L: 11.1499 
 
 Surface and Volume Properties
  Accessible surface: 346.871  Positive charged surface: 241.806  Negative charged surface: 105.065  Volume: 145.125
  Hydrophobic surface: 134.652  Hydrophilic surface: 212.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.