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CHEMDIV-ZINC02923945

 MMsINC code: MMs00891953
Type: Neutral
Formula: C13H21NO2
SMILES:   O(C)c1cc(ccc1)CNCCCOCC
InChI:   InChI=1/C13H21NO2/c1-3-16-9-5-8-14-11-12-6-4-7-13(10-12)15-2/h4,6-7,10,14H,3,5,8-9,11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.316 g/mol  logS: -1.84738  SlogP: 2.4778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428696  Sterimol/B1: 2.49106  Sterimol/B2: 3.19025  Sterimol/B3: 4.35819
  Sterimol/B4: 5.04638  Sterimol/L: 18.0378 
 
 Surface and Volume Properties
  Accessible surface: 523.778  Positive charged surface: 409.675  Negative charged surface: 114.104  Volume: 244.375
  Hydrophobic surface: 461.911  Hydrophilic surface: 61.867
 
 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


MMs00891954
CHEMDIV-ZINC02923945