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MMsINC code: MMs02670496

Type: Ionized
Formula: C₂₁H₂₄NO₃+

SMILES:

O(C)c1cc(ccc1OC)C(=O)C1[NH+](CC=CC1)Cc1ccccc1

InChI:

InChI=1/C21H23NO3/c1-24-19-12-11-17(14-20(19)25-2)21(23)18-10-6-7-13-22(18)15-16-8-4-3-5-9-16/h3-9,11-12,14,18H,10,13,15H2,1-2H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8359 kcal/mol

Physical Properties
Molecular Weight: 338.427 g/mol	logS: -3.96853	SlogP: 2.5665	Reactive groups: 0

Topological Properties
Globularity: 0.0905169	Sterimol/B1: 2.47931	Sterimol/B2: 4.6483	Sterimol/B3: 5.25735
Sterimol/B4: 6.49769	Sterimol/L: 17.6118

Surface and Volume Properties
Accessible surface: 627.04	Positive charged surface: 446.294	Negative charged surface: 180.746	Volume: 346.75
Hydrophobic surface: 553.331	Hydrophilic surface: 73.709

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs02670495
PUBCHEM-ZINC00386917