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NCID-ZINC01687986

 MMsINC code: MMs02320608
Type: Neutral
Formula: C9H17NO2
SMILES:   O=C(CCC(=O)N(CC)CC)C
InChI:   InChI=1/C9H17NO2/c1-4-10(5-2)9(12)7-6-8(3)11/h4-7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.93123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -0.41409  SlogP: 1.224  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0781486  Sterimol/B1: 2.42625  Sterimol/B2: 2.57901  Sterimol/B3: 3.27554
  Sterimol/B4: 6.32265  Sterimol/L: 12.3499 
 
 Surface and Volume Properties
  Accessible surface: 403.138  Positive charged surface: 283.029  Negative charged surface: 120.109  Volume: 185.25
  Hydrophobic surface: 294.505  Hydrophilic surface: 108.633
 
 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: no related molecules available.