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APOLLO-ZINC02203785

 MMsINC code: MMs00051073
Type: Neutral
Formula: C7H14N2O2
SMILES:   OC(=O)CCN1CCNCC1
InChI:   InChI=1/C7H14N2O2/c10-7(11)1-4-9-5-2-8-3-6-9/h8H,1-6H2,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.0379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.201 g/mol  logS: 0.71803  SlogP: -0.6337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078541  Sterimol/B1: 2.60263  Sterimol/B2: 2.83743  Sterimol/B3: 3.38361
  Sterimol/B4: 4.72359  Sterimol/L: 11.9705 
 
 Surface and Volume Properties
  Accessible surface: 353.456  Positive charged surface: 290.175  Negative charged surface: 63.2803  Volume: 156.375
  Hydrophobic surface: 220.781  Hydrophilic surface: 132.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.