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ACROSORGANICS-ZINC03132486

 MMsINC code: MMs00014994
Type: Neutral
Formula: C7H15NO2
SMILES:   O(C(=O)C(N)CC(C)C)C
InChI:   InChI=1/C7H15NO2/c1-5(2)4-6(8)7(9)10-3/h5-6H,4,8H2,1-3H3/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.202 g/mol  logS: -1.24949  SlogP: 0.5328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168721  Sterimol/B1: 2.50162  Sterimol/B2: 2.67314  Sterimol/B3: 4.47548
  Sterimol/B4: 4.80912  Sterimol/L: 11.3688 
 
 Surface and Volume Properties
  Accessible surface: 362.607  Positive charged surface: 280.088  Negative charged surface: 82.5192  Volume: 157.5
  Hydrophobic surface: 233.109  Hydrophilic surface: 129.498
 
 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.