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PUBCHEM-ZINC01841062

 MMsINC code: MMs02821589
Type: Neutral
Formula: C8H15NO3
SMILES:   O(C(=O)CNC(=O)C)CCCC
InChI:   InChI=1/C8H15NO3/c1-3-4-5-12-8(11)6-9-7(2)10/h3-6H2,1-2H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.9649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.212 g/mol  logS: -1.22284  SlogP: 0.4658  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0226069  Sterimol/B1: 2.37492  Sterimol/B2: 2.37583  Sterimol/B3: 3.16799
  Sterimol/B4: 3.31348  Sterimol/L: 15.4487 
 
 Surface and Volume Properties
  Accessible surface: 418.186  Positive charged surface: 299.225  Negative charged surface: 118.961  Volume: 176.25
  Hydrophobic surface: 289.168  Hydrophilic surface: 129.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.