MMsINC Database Search


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MMsINC code: MMs03070393

Type: Ionized
Formula: C₂₂H₁₆NO₃-

SMILES:

O(c1cc2c([nH]c(-c3ccccc3)c2CC(=O)[O-])cc1)c1ccccc1

InChI:

InChI=1/C22H17NO3/c24-21(25)14-19-18-13-17(26-16-9-5-2-6-10-16)11-12-20(18)23-22(19)15-7-3-1-4-8-15/h1-13,23H,14H2,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0954 kcal/mol

Physical Properties
Molecular Weight: 342.374 g/mol	logS: -6.14399	SlogP: 3.91957	Reactive groups: 0

Topological Properties
Globularity: 0.0583064	Sterimol/B1: 3.65185	Sterimol/B2: 3.72249	Sterimol/B3: 4.08792
Sterimol/B4: 6.15628	Sterimol/L: 17.0859

Surface and Volume Properties
Accessible surface: 586.002	Positive charged surface: 309.876	Negative charged surface: 272.041	Volume: 332.625
Hydrophobic surface: 498.666	Hydrophilic surface: 87.336

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs03070392
PUBCHEM-ZINC03752688