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CHEMDIV-ZINC02923954

 MMsINC code: MMs00891963
Type: Neutral
Formula: C14H23NO3
SMILES:   O(C)c1ccc(OC)cc1CNCCCOCC
InChI:   InChI=1/C14H23NO3/c1-4-18-9-5-8-15-11-12-10-13(16-2)6-7-14(12)17-3/h6-7,10,15H,4-5,8-9,11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.342 g/mol  logS: -1.89776  SlogP: 2.4864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493139  Sterimol/B1: 2.0961  Sterimol/B2: 4.34339  Sterimol/B3: 4.74857
  Sterimol/B4: 6.12237  Sterimol/L: 18.1123 
 
 Surface and Volume Properties
  Accessible surface: 561.971  Positive charged surface: 470.78  Negative charged surface: 91.1915  Volume: 273.25
  Hydrophobic surface: 499.068  Hydrophilic surface: 62.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00891964
CHEMDIV-ZINC02923954