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NCID-ZINC01684194

 MMsINC code: MMs02317674
Type: Neutral
Formula: C9H19NO2
SMILES:   O(C(=O)CCN(CC)CC)CC
InChI:   InChI=1/C9H19NO2/c1-4-10(5-2)8-7-9(11)12-6-3/h4-8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.8897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.256 g/mol  logS: -0.76015  SlogP: 1.2814  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0577347  Sterimol/B1: 2.18247  Sterimol/B2: 2.54418  Sterimol/B3: 3.58439
  Sterimol/B4: 6.60272  Sterimol/L: 13.5946 
 
 Surface and Volume Properties
  Accessible surface: 428.916  Positive charged surface: 327.395  Negative charged surface: 101.521  Volume: 193.25
  Hydrophobic surface: 321.062  Hydrophilic surface: 107.854
 
 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


MMs02317675
NCID-ZINC01684194