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NCID-ZINC01641474

 MMsINC code: MMs02283474
Type: Neutral
Formula: C8H17NO
SMILES:   O1CC(NC1(CC)C)(C)C
InChI:   InChI=1/C8H17NO/c1-5-8(4)9-7(2,3)6-10-8/h9H,5-6H2,1-4H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.5984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -1.21553  SlogP: 1.511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195083  Sterimol/B1: 3.25474  Sterimol/B2: 3.31404  Sterimol/B3: 3.39962
  Sterimol/B4: 4.13042  Sterimol/L: 10.3323 
 
 Surface and Volume Properties
  Accessible surface: 347.471  Positive charged surface: 256.157  Negative charged surface: 91.3143  Volume: 163.25
  Hydrophobic surface: 250.871  Hydrophilic surface: 96.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.