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PUBCHEM-ZINC02015661

 MMsINC code: MMs02851931
Type: Neutral
Formula: C6H13NO2
SMILES:   O(C(=O)C)CC(N)CC
InChI:   InChI=1/C6H13NO2/c1-3-6(7)4-9-5(2)8/h6H,3-4,7H2,1-2H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.92581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.175 g/mol  logS: -0.22641  SlogP: 0.2868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794642  Sterimol/B1: 2.56547  Sterimol/B2: 3.23113  Sterimol/B3: 3.32797
  Sterimol/B4: 3.3828  Sterimol/L: 11.8384 
 
 Surface and Volume Properties
  Accessible surface: 345.523  Positive charged surface: 249.324  Negative charged surface: 96.1995  Volume: 139.25
  Hydrophobic surface: 226.388  Hydrophilic surface: 119.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02851932
PUBCHEM-ZINC02015661