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MMsINC code: MMs03033968

Type: Ionized
Formula: C₂₀H₂₄NO₄+

SMILES:

O(C)c1c2c(CC3[NH+](C2)CCc2cc(O)c(OC)cc23)ccc1OC

InChI:

InChI=1/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6605 kcal/mol

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

Topological Properties
Globularity: 0.0304563	Sterimol/B1: 2.93155	Sterimol/B2: 3.09023	Sterimol/B3: 3.40445
Sterimol/B4: 7.12009	Sterimol/L: 17.0704

Surface and Volume Properties
Accessible surface: 597.853	Positive charged surface: 488.95	Negative charged surface: 108.903	Volume: 335.875
Hydrophobic surface: 526.795	Hydrophilic surface: 71.058

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:

MMs03033967
PUBCHEM-ZINC03650853