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PUBCHEM-ZINC03633762

 MMsINC code: MMs03028539
Type: Neutral
Formula: C15H25NO3
SMILES:   O(C)c1c(OC)cc(cc1OC)CC(N)CCCC
InChI:   InChI=1/C15H25NO3/c1-5-6-7-12(16)8-11-9-13(17-2)15(19-4)14(10-11)18-3/h9-10,12H,5-8,16H2,1-4H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.369 g/mol  logS: -2.82183  SlogP: 2.77237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492976  Sterimol/B1: 2.11676  Sterimol/B2: 4.17439  Sterimol/B3: 5.81833
  Sterimol/B4: 6.03296  Sterimol/L: 17.0906 
 
 Surface and Volume Properties
  Accessible surface: 553.461  Positive charged surface: 469.739  Negative charged surface: 83.7219  Volume: 284.375
  Hydrophobic surface: 475.575  Hydrophilic surface: 77.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03028540
PUBCHEM-ZINC03633762