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ACROSORGANICS-ZINC02516848

 MMsINC code: MMs00013869
Type: Neutral
Formula: C6H11NO2
SMILES:   OC1CCCC1C(=O)N
InChI:   InChI=1/C6H11NO2/c7-6(9)4-2-1-3-5(4)8/h4-5,8H,1-3H2,(H2,7,9)/t4-,5+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.2757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.159 g/mol  logS: -0.17719  SlogP: -0.3673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215445  Sterimol/B1: 2.83985  Sterimol/B2: 3.11507  Sterimol/B3: 3.46931
  Sterimol/B4: 4.78957  Sterimol/L: 9.17907 
 
 Surface and Volume Properties
  Accessible surface: 305.757  Positive charged surface: 232.943  Negative charged surface: 72.8133  Volume: 126.75
  Hydrophobic surface: 166.447  Hydrophilic surface: 139.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.