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PUBCHEM-ZINC05752391

 MMsINC code: MMs03371639
Type: Neutral
Formula: C18H25NO3
SMILES:   O(C(=O)CC(O)(C)c1ccccc1)C1CC2N(C(C1)CC2)C
InChI:   InChI=1/C18H25NO3/c1-18(21,13-6-4-3-5-7-13)12-17(20)22-16-10-14-8-9-15(11-16)19(14)2/h3-7,14-16,21H,8-12H2,1-2H3/t14-,15+,16-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.402 g/mol  logS: -2.77585  SlogP: 2.7641  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0635801  Sterimol/B1: 2.07253  Sterimol/B2: 2.70396  Sterimol/B3: 5.04056
  Sterimol/B4: 5.27071  Sterimol/L: 17.5054 
 
 Surface and Volume Properties
  Accessible surface: 561.029  Positive charged surface: 398.171  Negative charged surface: 162.859  Volume: 306.75
  Hydrophobic surface: 490.198  Hydrophilic surface: 70.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03371640
PUBCHEM-ZINC05752391