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NCID-ZINC01759083

 MMsINC code: MMs02366352
Type: Neutral
Formula: C7H17NO
SMILES:   OC(C(C)C)C(N)CC
InChI:   InChI=1/C7H17NO/c1-4-6(8)7(9)5(2)3/h5-7,9H,4,8H2,1-3H3/t6-,7+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.219 g/mol  logS: -0.33909  SlogP: 0.7406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21213  Sterimol/B1: 3.00828  Sterimol/B2: 3.06594  Sterimol/B3: 3.46606
  Sterimol/B4: 3.68388  Sterimol/L: 10.9362 
 
 Surface and Volume Properties
  Accessible surface: 336.853  Positive charged surface: 246.102  Negative charged surface: 90.7516  Volume: 153.125
  Hydrophobic surface: 202.674  Hydrophilic surface: 134.179
 
 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


MMs02366353
NCID-ZINC01759083