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NCID-ZINC01672940

 MMsINC code: MMs02308970
Type: Neutral
Formula: C9H15NO2
SMILES:   O=C1N(CCCCC)C(=O)CC1
InChI:   InChI=1/C9H15NO2/c1-2-3-4-7-10-8(11)5-6-9(10)12/h2-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.9575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.224 g/mol  logS: -1.51653  SlogP: 1.3256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784269  Sterimol/B1: 2.72602  Sterimol/B2: 3.24896  Sterimol/B3: 3.99593
  Sterimol/B4: 3.99846  Sterimol/L: 12.7367 
 
 Surface and Volume Properties
  Accessible surface: 389.796  Positive charged surface: 270.711  Negative charged surface: 119.085  Volume: 175.25
  Hydrophobic surface: 284.411  Hydrophilic surface: 105.385
 
 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.