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NCID-ZINC01587830

 MMsINC code: MMs02243526
Type: Neutral
Formula: C5H13NO
SMILES:   OCCNC(C)C
InChI:   InChI=1/C5H13NO/c1-5(2)6-3-4-7/h5-7H,3-4H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.3559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 103.165 g/mol  logS: 0.19064  SlogP: -0.0233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129543  Sterimol/B1: 2.33221  Sterimol/B2: 2.56684  Sterimol/B3: 3.27007
  Sterimol/B4: 4.86328  Sterimol/L: 9.62055 
 
 Surface and Volume Properties
  Accessible surface: 308.019  Positive charged surface: 244.807  Negative charged surface: 63.2125  Volume: 120.25
  Hydrophobic surface: 200.082  Hydrophilic surface: 107.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02243527
NCID-ZINC01587830