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PUBCHEM-ZINC03105158

 MMsINC code: MMs02994411
Type: Ionized
Formula: C20H26NO3+
SMILES:   O(CC(O)C[NH2+]C(C)c1ccccc1)c1ccc(cc1)C(=O)CC
InChI:   InChI=1/C20H25NO3/c1-3-20(23)17-9-11-19(12-10-17)24-14-18(22)13-21-15(2)16-7-5-4-6-8-16/h4-12,15,18,21-22H,3,13-14H2,1-2H3/p+1/t15-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.432 g/mol  logS: -3.58442  SlogP: 2.4391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264694  Sterimol/B1: 2.98381  Sterimol/B2: 3.54171  Sterimol/B3: 3.81169
  Sterimol/B4: 5.15353  Sterimol/L: 21.8694 
 
 Surface and Volume Properties
  Accessible surface: 653.798  Positive charged surface: 433.226  Negative charged surface: 220.573  Volume: 345.25
  Hydrophobic surface: 527.261  Hydrophilic surface: 126.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02994410
PUBCHEM-ZINC03105158