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NCID-ZINC04576957

 MMsINC code: MMs02391464
Type: Neutral
Formula: C11H24N2O2
SMILES:   OC(CN1CCN(CC1C)CC(O)C)C
InChI:   InChI=1/C11H24N2O2/c1-9-6-12(7-10(2)14)4-5-13(9)8-11(3)15/h9-11,14-15H,4-8H2,1-3H3/t9-,10+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.325 g/mol  logS: -0.11171  SlogP: -0.2459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711605  Sterimol/B1: 2.26971  Sterimol/B2: 2.80418  Sterimol/B3: 3.79773
  Sterimol/B4: 6.44227  Sterimol/L: 14.7615 
 
 Surface and Volume Properties
  Accessible surface: 465.777  Positive charged surface: 372.328  Negative charged surface: 93.4494  Volume: 233.875
  Hydrophobic surface: 321.775  Hydrophilic surface: 144.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02391465
NCID-ZINC04576957