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NCID-ZINC01736023

 MMsINC code: MMs02357724
Type: Neutral
Formula: C9H19NO2
SMILES:   O(C(=O)CCCC)CCN(C)C
InChI:   InChI=1/C9H19NO2/c1-4-5-6-9(11)12-8-7-10(2)3/h4-8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.4374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.256 g/mol  logS: -1.13617  SlogP: 1.2814  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0655262  Sterimol/B1: 3.33899  Sterimol/B2: 3.47462  Sterimol/B3: 3.51256
  Sterimol/B4: 3.634  Sterimol/L: 14.5616 
 
 Surface and Volume Properties
  Accessible surface: 443.059  Positive charged surface: 377.486  Negative charged surface: 65.5728  Volume: 195.625
  Hydrophobic surface: 380.708  Hydrophilic surface: 62.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02357725
NCID-ZINC01736023