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PUBCHEM-ZINC03702229

 MMsINC code: MMs03049223
Type: Ionized
Formula: C20H26NO4+
SMILES:   O(CC(C)C)c1ccc(cc1OC)C1[NH2+]CCc2c1cc(O)c(O)c2
InChI:   InChI=1/C20H25NO4/c1-12(2)11-25-18-5-4-14(9-19(18)24-3)20-15-10-17(23)16(22)8-13(15)6-7-21-20/h4-5,8-10,12,20-23H,6-7,11H2,1-3H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.431 g/mol  logS: -3.16037  SlogP: 2.44557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140781  Sterimol/B1: 4.55311  Sterimol/B2: 4.88708  Sterimol/B3: 4.95264
  Sterimol/B4: 5.61144  Sterimol/L: 16.3039 
 
 Surface and Volume Properties
  Accessible surface: 619.247  Positive charged surface: 466.925  Negative charged surface: 152.322  Volume: 345
  Hydrophobic surface: 446.768  Hydrophilic surface: 172.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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MMs03049222
PUBCHEM-ZINC03702229