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MMsINC code: MMs01841632

Type: Ionized
Formula: C₂₁H₂₀NO₆+

SMILES:

O\1c2c(ccc(O)c2C[NH+]2CCOCC2)C(=O)/C/1=C\c1cc2OCOc2cc1

InChI:

InChI=1/C21H19NO6/c23-16-3-2-14-20(24)19(10-13-1-4-17-18(9-13)27-12-26-17)28-21(14)15(16)11-22-5-7-25-8-6-22/h1-4,9-10,23H,5-8,11-12H2/p+1/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4624 kcal/mol

Physical Properties
Molecular Weight: 382.392 g/mol	logS: -4.28018	SlogP: 1.4186	Reactive groups: 1

Topological Properties
Globularity: 0.0522071	Sterimol/B1: 2.35467	Sterimol/B2: 4.38394	Sterimol/B3: 4.88626
Sterimol/B4: 5.29803	Sterimol/L: 18.9425

Surface and Volume Properties
Accessible surface: 627.888	Positive charged surface: 458.45	Negative charged surface: 169.439	Volume: 345.625
Hydrophobic surface: 482.063	Hydrophilic surface: 145.825

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs01841631
IBS-ZINC02355168