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NCID-ZINC01681904

 MMsINC code: MMs02315743
Type: Neutral
Formula: C7H11NO2
SMILES:   O=C1N(CCC)C(=O)CC1
InChI:   InChI=1/C7H11NO2/c1-2-5-8-6(9)3-4-7(8)10/h2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.9145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.17 g/mol  logS: -0.48609  SlogP: 0.5454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103618  Sterimol/B1: 2.47579  Sterimol/B2: 2.97307  Sterimol/B3: 3.99587
  Sterimol/B4: 3.99866  Sterimol/L: 10.1462 
 
 Surface and Volume Properties
  Accessible surface: 326.645  Positive charged surface: 217.397  Negative charged surface: 109.248  Volume: 143.125
  Hydrophobic surface: 222.147  Hydrophilic surface: 104.498
 
 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.