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PUBCHEM-ZINC05847112

 MMsINC code: MMs03414338
Type: Neutral
Formula: C6H10NO2-
SMILES:   OC(=O)C1[N-]CCCC1
InChI:   InChI=1/C6H10NO2/c8-6(9)5-3-1-2-4-7-5/h5H,1-4H2,(H,8,9)/q-1/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.151 g/mol  logS: -0.13186  SlogP: 0.9972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154063  Sterimol/B1: 2.41482  Sterimol/B2: 2.62674  Sterimol/B3: 3.11415
  Sterimol/B4: 4.82009  Sterimol/L: 9.95616 
 
 Surface and Volume Properties
  Accessible surface: 300.422  Positive charged surface: 202.573  Negative charged surface: 97.8487  Volume: 124.25
  Hydrophobic surface: 192.15  Hydrophilic surface: 108.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 0
  Chiral centers: 1
 
 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.