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PUBCHEM-ZINC06020575

 MMsINC code: MMs03495665
Type: Neutral
Formula: C5H13NO
SMILES:   OCCCC(N)C
InChI:   InChI=1/C5H13NO/c1-5(6)3-2-4-7/h5,7H,2-4,6H2,1H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.80243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 103.165 g/mol  logS: 0.18989  SlogP: 0.1061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094074  Sterimol/B1: 2.41389  Sterimol/B2: 2.68822  Sterimol/B3: 2.86081
  Sterimol/B4: 4.1929  Sterimol/L: 10.6666 
 
 Surface and Volume Properties
  Accessible surface: 304.503  Positive charged surface: 244.117  Negative charged surface: 60.3863  Volume: 118.875
  Hydrophobic surface: 177.148  Hydrophilic surface: 127.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03495666
PUBCHEM-ZINC06020575