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PUBCHEM-ZINC04699599

 MMsINC code: MMs03159533
Type: Neutral
Formula: C17H26N2O3
SMILES:   O(C)c1cc(ccc1O)CN1CCC(CC1)C(=O)NC(C)C
InChI:   InChI=1/C17H26N2O3/c1-12(2)18-17(21)14-6-8-19(9-7-14)11-13-4-5-15(20)16(10-13)22-3/h4-5,10,12,14,20H,6-9,11H2,1-3H3,(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.406 g/mol  logS: -2.08061  SlogP: 2.4038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896257  Sterimol/B1: 2.9856  Sterimol/B2: 3.4034  Sterimol/B3: 4.66709
  Sterimol/B4: 7.2834  Sterimol/L: 16.8452 
 
 Surface and Volume Properties
  Accessible surface: 587.906  Positive charged surface: 450.335  Negative charged surface: 137.571  Volume: 312.125
  Hydrophobic surface: 448.987  Hydrophilic surface: 138.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03159534
PUBCHEM-ZINC04699599