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CHEMBLOCK-ZINC04343759

 MMsINC code: MMs00548242
Type: Neutral
Formula: C7H15NO
SMILES:   OC1CC(CN(C1)C)C
InChI:   InChI=1/C7H15NO/c1-6-3-7(9)5-8(2)4-6/h6-7,9H,3-5H2,1-2H3/t6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=21.0066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.203 g/mol  logS: -0.04004  SlogP: 0.3189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155211  Sterimol/B1: 2.66669  Sterimol/B2: 3.06733  Sterimol/B3: 3.28576
  Sterimol/B4: 5.47531  Sterimol/L: 9.55412 
 
 Surface and Volume Properties
  Accessible surface: 327.296  Positive charged surface: 278.911  Negative charged surface: 48.385  Volume: 144.5
  Hydrophobic surface: 253.34  Hydrophilic surface: 73.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00548243
CHEMBLOCK-ZINC04343759