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ACROSORGANICS-ZINC03132489

 MMsINC code: MMs00014996
Type: Neutral
Formula: C6H13NO2
SMILES:   O(C(=O)C(N)C(C)C)C
InChI:   InChI=1/C6H13NO2/c1-4(2)5(7)6(8)9-3/h4-5H,7H2,1-3H3/t5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.175 g/mol  logS: -0.42082  SlogP: 0.1427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114113  Sterimol/B1: 2.23049  Sterimol/B2: 2.87791  Sterimol/B3: 2.99465
  Sterimol/B4: 5.79834  Sterimol/L: 9.98152 
 
 Surface and Volume Properties
  Accessible surface: 328.203  Positive charged surface: 251.869  Negative charged surface: 76.3337  Volume: 141
  Hydrophobic surface: 202.712  Hydrophilic surface: 125.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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.