MMsINC Database Search


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MMsINC code: MMs00180969

Type: Ionized
Formula: C₂₂H₁₈NO₄-

SMILES:

O(c1cccc(C)c1C)c1ccc(NC(=O)c2ccccc2C(=O)[O-])cc1

InChI:

InChI=1/C22H19NO4/c1-14-6-5-9-20(15(14)2)27-17-12-10-16(11-13-17)23-21(24)18-7-3-4-8-19(18)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)=70.9411 kcal/mol

Physical Properties
Molecular Weight: 360.389 g/mol	logS: -6.00182	SlogP: 3.71154	Reactive groups: 0

Topological Properties
Globularity: 0.0612657	Sterimol/B1: 2.32541	Sterimol/B2: 3.60589	Sterimol/B3: 5.78419
Sterimol/B4: 6.01034	Sterimol/L: 18.5558

Surface and Volume Properties
Accessible surface: 624.457	Positive charged surface: 330.19	Negative charged surface: 294.268	Volume: 347.125
Hydrophobic surface: 525.889	Hydrophilic surface: 98.568

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

MMs00180968
ASINEX-ZINC00820912