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ACROSORGANICS-ZINC02037981

 MMsINC code: MMs00012602
Type: Neutral
Formula: C10H24N2O3
SMILES:   O(CCCN)CCOCCOCCCN
InChI:   InChI=1/C10H24N2O3/c11-3-1-5-13-7-9-15-10-8-14-6-2-4-12/h1-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.313 g/mol  logS: 0.19528  SlogP: -0.2662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681734  Sterimol/B1: 2.97574  Sterimol/B2: 3.68985  Sterimol/B3: 3.87803
  Sterimol/B4: 5.42893  Sterimol/L: 16.0975 
 
 Surface and Volume Properties
  Accessible surface: 547.148  Positive charged surface: 495.235  Negative charged surface: 51.9137  Volume: 239.25
  Hydrophobic surface: 400.809  Hydrophilic surface: 146.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00012603
ACROSORGANICS-ZINC02037981