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PUBCHEM-ZINC06126152

 MMsINC code: MMs03550097
Type: Neutral
Formula: C9H17NO2
SMILES:   O(C(=O)NC1CCCCCC1)C
InChI:   InChI=1/C9H17NO2/c1-12-9(11)10-8-6-4-2-3-5-7-8/h8H,2-7H2,1H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.9948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -1.82629  SlogP: 2.0652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105955  Sterimol/B1: 2.79217  Sterimol/B2: 3.596  Sterimol/B3: 3.77829
  Sterimol/B4: 4.09351  Sterimol/L: 12.7183 
 
 Surface and Volume Properties
  Accessible surface: 383.591  Positive charged surface: 308.987  Negative charged surface: 74.6042  Volume: 180.125
  Hydrophobic surface: 322.959  Hydrophilic surface: 60.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.