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MMsINC code: MMs03493711

Type: Ionized
Formula: C₂₀H₂₄NO₄+

SMILES:

O(C)c1c2c(CC3[NH+](C2)CCc2cc(OC)c(OC)cc23)ccc1O

InChI:

InChI=1/C20H23NO4/c1-23-18-9-13-6-7-21-11-15-12(4-5-17(22)20(15)25-3)8-16(21)14(13)10-19(18)24-2/h4-5,9-10,16,22H,6-8,11H2,1-3H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5114 kcal/mol

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

Topological Properties
Globularity: 0.0559624	Sterimol/B1: 2.68496	Sterimol/B2: 3.71748	Sterimol/B3: 4.00002
Sterimol/B4: 6.81459	Sterimol/L: 17.0582

Surface and Volume Properties
Accessible surface: 592.997	Positive charged surface: 473.386	Negative charged surface: 119.612	Volume: 335.875
Hydrophobic surface: 517.009	Hydrophilic surface: 75.988

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:

MMs03493710
PUBCHEM-ZINC06017865