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NCID-ZINC01648997

 MMsINC code: MMs02289037
Type: Neutral
Formula: C7H17NO
SMILES:   OCCCCCN(C)C
InChI:   InChI=1/C7H17NO/c1-8(2)6-4-3-5-7-9/h9H,3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.4541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.219 g/mol  logS: 0.1088  SlogP: 0.7106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572892  Sterimol/B1: 2.11147  Sterimol/B2: 2.59534  Sterimol/B3: 3.13612
  Sterimol/B4: 4.63915  Sterimol/L: 13.0463 
 
 Surface and Volume Properties
  Accessible surface: 361.502  Positive charged surface: 328.395  Negative charged surface: 33.1077  Volume: 157.875
  Hydrophobic surface: 305.05  Hydrophilic surface: 56.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02289038
NCID-ZINC01648997