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NCID-ZINC01653069

 MMsINC code: MMs02292160
Type: Neutral
Formula: C6H13NO
SMILES:   O1C(NCC1C)(C)C
InChI:   InChI=1/C6H13NO/c1-5-4-7-6(2,3)8-5/h5,7H,4H2,1-3H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.1258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.176 g/mol  logS: -0.68655  SlogP: 0.7308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.281607  Sterimol/B1: 2.56021  Sterimol/B2: 3.35283  Sterimol/B3: 3.76049
  Sterimol/B4: 3.9895  Sterimol/L: 9.12004 
 
 Surface and Volume Properties
  Accessible surface: 306.797  Positive charged surface: 230.97  Negative charged surface: 75.8279  Volume: 130.25
  Hydrophobic surface: 213.744  Hydrophilic surface: 93.053
 
 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.