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NCID-ZINC01759088

 MMsINC code: MMs02366360
Type: Neutral
Formula: C7H17NO2
SMILES:   OCC(N(C)C)(CC)CO
InChI:   InChI=1/C7H17NO2/c1-4-7(5-9,6-10)8(2)3/h9-10H,4-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.218 g/mol  logS: 0.38767  SlogP: -0.3186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.397798  Sterimol/B1: 3.11532  Sterimol/B2: 3.25647  Sterimol/B3: 3.58836
  Sterimol/B4: 5.21245  Sterimol/L: 9.30472 
 
 Surface and Volume Properties
  Accessible surface: 336.156  Positive charged surface: 291.704  Negative charged surface: 44.4515  Volume: 159.375
  Hydrophobic surface: 233.04  Hydrophilic surface: 103.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02366361
NCID-ZINC01759088