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MAYBRIDGE-ZINC00119035

 MMsINC code: MMs02134855
Type: Ionized
Formula: C19H22NO5+
SMILES:   O1c2cc(ccc2OC1)C[NH2+]CC(O)COc1ccc(cc1)C(=O)C
InChI:   InChI=1/C19H21NO5/c1-13(21)15-3-5-17(6-4-15)23-11-16(22)10-20-9-14-2-7-18-19(8-14)25-12-24-18/h2-8,16,20,22H,9-12H2,1H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.387 g/mol  logS: -3.01054  SlogP: 1.3876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289489  Sterimol/B1: 3.09679  Sterimol/B2: 3.61095  Sterimol/B3: 3.78785
  Sterimol/B4: 4.89302  Sterimol/L: 22.3274 
 
 Surface and Volume Properties
  Accessible surface: 640.921  Positive charged surface: 433.374  Negative charged surface: 207.547  Volume: 333.125
  Hydrophobic surface: 484.22  Hydrophilic surface: 156.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs02134854
MAYBRIDGE-ZINC00119035