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NCID-ZINC05119328

 MMsINC code: MMs02442832
Type: Neutral
Formula: C9H19NO
SMILES:   OC1CC(N(C)C)CCCC1
InChI:   InChI=1/C9H19NO/c1-10(2)8-5-3-4-6-9(11)7-8/h8-9,11H,3-7H2,1-2H3/t8-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -0.44358  SlogP: 1.2416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206364  Sterimol/B1: 2.21003  Sterimol/B2: 2.95682  Sterimol/B3: 4.23702
  Sterimol/B4: 5.21195  Sterimol/L: 10.2185 
 
 Surface and Volume Properties
  Accessible surface: 358.447  Positive charged surface: 303.034  Negative charged surface: 55.4124  Volume: 175.875
  Hydrophobic surface: 305.893  Hydrophilic surface: 52.554
 
 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


MMs02442833
NCID-ZINC05119328