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NCID-ZINC01587835

 MMsINC code: MMs02243529
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.371148 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: 0.11028  Sterimol/B1: 2.48245  Sterimol/B2: 2.73789  Sterimol/B3: 2.97415
  Sterimol/B4: 4.24241  Sterimol/L: 10.6567 
 
 Surface and Volume Properties
  Accessible surface: 306.503  Positive charged surface: 247.581  Negative charged surface: 58.922  Volume: 118.625
  Hydrophobic surface: 177.387  Hydrophilic surface: 129.116
 
 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


MMs02243530
NCID-ZINC01587835