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MMsINC code: MMs03442688

Type: Ionized
Formula: C₂₂H₁₈NO₅-

SMILES:

O(C)c1cc(OC)ccc1NC(=O)c1ccccc1-c1ccccc1C(=O)[O-]

InChI:

InChI=1/C22H19NO5/c1-27-14-11-12-19(20(13-14)28-2)23-21(24)17-9-5-3-7-15(17)16-8-4-6-10-18(16)22(25)26/h3-13H,1-2H3,(H,23,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.965 kcal/mol

Physical Properties
Molecular Weight: 376.388 g/mol	logS: -6.11186	SlogP: 2.9866	Reactive groups: 0

Topological Properties
Globularity: 0.220258	Sterimol/B1: 4.17884	Sterimol/B2: 4.85148	Sterimol/B3: 5.88317
Sterimol/B4: 6.39454	Sterimol/L: 16.3375

Surface and Volume Properties
Accessible surface: 594.872	Positive charged surface: 358.246	Negative charged surface: 236.338	Volume: 354.625
Hydrophobic surface: 507.789	Hydrophilic surface: 87.083

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
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:

MMs03442687
PUBCHEM-ZINC05916480