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ENAMINE-ZINC04791857

 MMsINC code: MMs01551778
Type: Neutral
Formula: C9H19NO
SMILES:   OC1CCCCC1CN(C)C
InChI:   InChI=1/C9H19NO/c1-10(2)7-8-5-3-4-6-9(8)11/h8-9,11H,3-7H2,1-2H3/t8-,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -0.63159  SlogP: 1.0991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180735  Sterimol/B1: 2.129  Sterimol/B2: 4.14479  Sterimol/B3: 4.43444
  Sterimol/B4: 4.76074  Sterimol/L: 11.0041 
 
 Surface and Volume Properties
  Accessible surface: 379.026  Positive charged surface: 336.599  Negative charged surface: 42.4277  Volume: 179
  Hydrophobic surface: 336.428  Hydrophilic surface: 42.598
 
 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


MMs01551779
ENAMINE-ZINC04791857