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NCID-ZINC01653989

 MMsINC code: MMs02292844
Type: Neutral
Formula: C9H18N2O3
SMILES:   OC(=O)CCCCCCCC(=O)NN
InChI:   InChI=1/C9H18N2O3/c10-11-8(12)6-4-2-1-3-5-7-9(13)14/h1-7,10H2,(H,11,12)(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.254 g/mol  logS: -1.55791  SlogP: 0.7916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210035  Sterimol/B1: 2.43561  Sterimol/B2: 2.50042  Sterimol/B3: 2.96367
  Sterimol/B4: 3.07362  Sterimol/L: 17.7234 
 
 Surface and Volume Properties
  Accessible surface: 457.621  Positive charged surface: 334.801  Negative charged surface: 122.82  Volume: 200.375
  Hydrophobic surface: 223.85  Hydrophilic surface: 233.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02292845
NCID-ZINC01653989