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OAKWOOD-ZINC04270059

 MMsINC code: MMs02550782
Type: Neutral
Formula: C8H16N2O2
SMILES:   OCCNC(=O)C1CCCNC1
InChI:   InChI=1/C8H16N2O2/c11-5-4-10-8(12)7-2-1-3-9-6-7/h7,9,11H,1-6H2,(H,10,12)/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.0079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.228 g/mol  logS: 0.36363  SlogP: -0.9055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620636  Sterimol/B1: 2.6061  Sterimol/B2: 3.07339  Sterimol/B3: 3.19545
  Sterimol/B4: 4.51553  Sterimol/L: 12.3669 
 
 Surface and Volume Properties
  Accessible surface: 390.544  Positive charged surface: 329.344  Negative charged surface: 61.2006  Volume: 175.25
  Hydrophobic surface: 269.744  Hydrophilic surface: 120.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02550783
OAKWOOD-ZINC04270059