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PUBCHEM-ZINC05761068

 MMsINC code: MMs03374302
Type: Neutral
Formula: C8H17NO3
SMILES:   OC(CNC(C(C)C)C(O)=O)C
InChI:   InChI=1/C8H17NO3/c1-5(2)7(8(11)12)9-4-6(3)10/h5-7,9-10H,4H2,1-3H3,(H,11,12)/t6-,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.228 g/mol  logS: -0.20874  SlogP: 0.066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141849  Sterimol/B1: 2.03327  Sterimol/B2: 2.96826  Sterimol/B3: 4.7919
  Sterimol/B4: 4.89344  Sterimol/L: 11.2992 
 
 Surface and Volume Properties
  Accessible surface: 390.146  Positive charged surface: 280.246  Negative charged surface: 109.9  Volume: 180.25
  Hydrophobic surface: 202.343  Hydrophilic surface: 187.803
 
 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.