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ACROSORGANICS-ZINC04521798

 MMsINC code: MMs00018342
Type: Neutral
Formula: C8H15NO2
SMILES:   O(C(=O)C1NCCCC1)CC
InChI:   InChI=1/C8H15NO2/c1-2-11-8(10)7-5-3-4-6-9-7/h7,9H,2-6H2,1H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.6327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.213 g/mol  logS: -0.84701  SlogP: 0.6916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782947  Sterimol/B1: 2.77132  Sterimol/B2: 3.2308  Sterimol/B3: 3.37165
  Sterimol/B4: 3.85016  Sterimol/L: 12.601 
 
 Surface and Volume Properties
  Accessible surface: 371.465  Positive charged surface: 291.166  Negative charged surface: 80.2999  Volume: 164.625
  Hydrophobic surface: 293.237  Hydrophilic surface: 78.228
 
 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


MMs00018343
ACROSORGANICS-ZINC04521798