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MMsINC code: MMs03493663

Type: Ionized
Formula: C₂₀H₂₄NO₄+

SMILES:

O(C)c1cc2CC3[NH+](CCc4cc(OC)c(O)cc34)Cc2cc1OC

InChI:

InChI=1/C20H23NO4/c1-23-18-7-12-4-5-21-11-14-9-20(25-3)19(24-2)8-13(14)6-16(21)15(12)10-17(18)22/h7-10,16,22H,4-6,11H2,1-3H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2498 kcal/mol

Physical Properties
Molecular Weight: 342.415 g/mol	logS: -3.15677	SlogP: 2.01824	Reactive groups: 0

Topological Properties
Globularity: 0.0291227	Sterimol/B1: 2.54649	Sterimol/B2: 3.6423	Sterimol/B3: 5.12666
Sterimol/B4: 5.39359	Sterimol/L: 18.4275

Surface and Volume Properties
Accessible surface: 607.145	Positive charged surface: 494.136	Negative charged surface: 113.009	Volume: 335.5
Hydrophobic surface: 525.679	Hydrophilic surface: 81.466

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs03493662
PUBCHEM-ZINC06017796