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MMsINC code: MMs02229962

Type: Ionized
Formula: C₂₀H₂₄NO₄+

SMILES:

O(C)c1cc2CC[NH+](C3Cc4cc(OC)c(OC)cc4-c(c23)c1O)C

InChI:

InChI=1/C20H23NO4/c1-21-6-5-11-8-17(25-4)20(22)19-13-10-16(24-3)15(23-2)9-12(13)7-14(21)18(11)19/h8-10,14,22H,5-7H2,1-4H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.641 kcal/mol

Physical Properties
Molecular Weight: 342.415 g/mol	logS: -3.81525	SlogP: 1.84844	Reactive groups: 0

Topological Properties
Globularity: 0.0509902	Sterimol/B1: 2.20782	Sterimol/B2: 2.94578	Sterimol/B3: 3.55105
Sterimol/B4: 10.5587	Sterimol/L: 14.4795

Surface and Volume Properties
Accessible surface: 588.786	Positive charged surface: 505.342	Negative charged surface: 74.6849	Volume: 335.625
Hydrophobic surface: 506.893	Hydrophilic surface: 81.893

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

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Parent related molecule:

MMs02229961
NCID-ZINC01569328