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PUBCHEM-ZINC02598921

 MMsINC code: MMs02905669
Type: Neutral
Formula: C8H17NO3
SMILES:   OC(C(N)CC(C)C)CC(O)=O
InChI:   InChI=1/C8H17NO3/c1-5(2)3-6(9)7(10)4-8(11)12/h5-7,10H,3-4,9H2,1-2H3,(H,11,12)/t6-,7+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.228 g/mol  logS: -0.51654  SlogP: 0.1954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13478  Sterimol/B1: 2.15826  Sterimol/B2: 2.77619  Sterimol/B3: 4.37682
  Sterimol/B4: 4.4823  Sterimol/L: 13.1386 
 
 Surface and Volume Properties
  Accessible surface: 383.197  Positive charged surface: 266.379  Negative charged surface: 116.817  Volume: 176.875
  Hydrophobic surface: 171.345  Hydrophilic surface: 211.852
 
 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.