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NCID-ZINC01872941

 MMsINC code: MMs02376889
Type: Neutral
Formula: C8H11NO2
SMILES:   O=C1N(CCC1)C(=O)C1CC1
InChI:   InChI=1/C8H11NO2/c10-7-2-1-5-9(7)8(11)6-3-4-6/h6H,1-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.5905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.181 g/mol  logS: -0.58582  SlogP: 0.5454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917064  Sterimol/B1: 2.53005  Sterimol/B2: 3.35907  Sterimol/B3: 3.36037
  Sterimol/B4: 3.97813  Sterimol/L: 10.6964 
 
 Surface and Volume Properties
  Accessible surface: 344.834  Positive charged surface: 233.761  Negative charged surface: 111.073  Volume: 149.875
  Hydrophobic surface: 240.142  Hydrophilic surface: 104.692
 
 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.