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AURORAFEINCHEMIE-ZINC02557989

 MMsINC code: MMs00454738
Type: Neutral
Formula: C9H20N2O2
SMILES:   O(C(C)(C)C)C(=O)NCCCCN
InChI:   InChI=1/C9H20N2O2/c1-9(2,3)13-8(12)11-7-5-4-6-10/h4-7,10H2,1-3H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.58775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.271 g/mol  logS: -0.91646  SlogP: 1.25  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541968  Sterimol/B1: 2.23412  Sterimol/B2: 2.44987  Sterimol/B3: 4.30729
  Sterimol/B4: 4.75973  Sterimol/L: 15.4608 
 
 Surface and Volume Properties
  Accessible surface: 447.967  Positive charged surface: 349.076  Negative charged surface: 98.8913  Volume: 203
  Hydrophobic surface: 276.772  Hydrophilic surface: 171.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00454739
AURORAFEINCHEMIE-ZINC02557989