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NCID-ZINC01759060

 MMsINC code: MMs02366316
Type: Neutral
Formula: C5H13NO
SMILES:   OC(C(N)CC)C
InChI:   InChI=1/C5H13NO/c1-3-5(6)4(2)7/h4-5,7H,3,6H2,1-2H3/t4-,5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.8462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 103.165 g/mol  logS: 0.06445  SlogP: 0.1045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198929  Sterimol/B1: 2.73348  Sterimol/B2: 3.1507  Sterimol/B3: 3.19168
  Sterimol/B4: 3.19889  Sterimol/L: 9.72512 
 
 Surface and Volume Properties
  Accessible surface: 294.578  Positive charged surface: 227.692  Negative charged surface: 66.8864  Volume: 117.75
  Hydrophobic surface: 168.763  Hydrophilic surface: 125.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02366317
NCID-ZINC01759060