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PUBCHEM-ZINC05552954

 MMsINC code: MMs03305198
Type: Neutral
Formula: C7H15NO3
SMILES:   O(CC(N)C(O)=O)CCCC
InChI:   InChI=1/C7H15NO3/c1-2-3-4-11-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.201 g/mol  logS: -0.46458  SlogP: 0.215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530139  Sterimol/B1: 2.74569  Sterimol/B2: 3.12712  Sterimol/B3: 3.42662
  Sterimol/B4: 3.5323  Sterimol/L: 13.528 
 
 Surface and Volume Properties
  Accessible surface: 394.555  Positive charged surface: 296.253  Negative charged surface: 98.3022  Volume: 165.5
  Hydrophobic surface: 216.691  Hydrophilic surface: 177.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.