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PUBCHEM-ZINC05592099

 MMsINC code: MMs03316294
Type: Neutral
Formula: C9H18N2O3
SMILES:   O(C(=O)C(=O)NCCCN(C)C)CC
InChI:   InChI=1/C9H18N2O3/c1-4-14-9(13)8(12)10-6-5-7-11(2)3/h4-7H2,1-3H3,(H,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.254 g/mol  logS: -0.59815  SlogP: -0.3826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244349  Sterimol/B1: 2.74973  Sterimol/B2: 3.05694  Sterimol/B3: 3.07
  Sterimol/B4: 3.75725  Sterimol/L: 16.9011 
 
 Surface and Volume Properties
  Accessible surface: 464.229  Positive charged surface: 375.127  Negative charged surface: 89.1014  Volume: 206
  Hydrophobic surface: 335.601  Hydrophilic surface: 128.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03316295
PUBCHEM-ZINC05592099