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BACHEM-ZINC02560811

 MMsINC code: MMs00483927
Type: Neutral
Formula: C7H13NO3
SMILES:   O(C(=O)CCCC(N)C=O)C
InChI:   InChI=1/C7H13NO3/c1-11-7(10)4-2-3-6(8)5-9/h5-6H,2-4,8H2,1H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.185 g/mol  logS: -0.00808  SlogP: -0.1441  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0544404  Sterimol/B1: 2.90004  Sterimol/B2: 2.95306  Sterimol/B3: 3.3001
  Sterimol/B4: 3.38528  Sterimol/L: 13.596 
 
 Surface and Volume Properties
  Accessible surface: 377.368  Positive charged surface: 293.346  Negative charged surface: 84.0219  Volume: 156.75
  Hydrophobic surface: 223.818  Hydrophilic surface: 153.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00483928
BACHEM-ZINC02560811