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OAKWOOD-ZINC02576112

 MMsINC code: MMs02546712
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.5315 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: 0.0797378  Sterimol/B1: 2.52277  Sterimol/B2: 3.20919  Sterimol/B3: 3.61606
  Sterimol/B4: 4.16349  Sterimol/L: 12.3618 
 
 Surface and Volume Properties
  Accessible surface: 383.888  Positive charged surface: 320.771  Negative charged surface: 63.1167  Volume: 173
  Hydrophobic surface: 267.73  Hydrophilic surface: 116.158
 
 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


MMs02546713
OAKWOOD-ZINC02576112