MMsINC Database Search


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MMsINC code: MMs02987104

Type: Ionized
Formula: C₂₁H₁₆NO₄-

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)c2ccccc2C(=O)[O-])cc1

InChI:

InChI=1/C21H17NO4/c23-20(18-8-4-5-9-19(18)21(24)25)22-16-10-12-17(13-11-16)26-14-15-6-2-1-3-7-15/h1-13H,14H2,(H,22,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4589 kcal/mol

Physical Properties
Molecular Weight: 346.362 g/mol	logS: -5.403	SlogP: 3.1478	Reactive groups: 0

Topological Properties
Globularity: 0.0129788	Sterimol/B1: 2.74898	Sterimol/B2: 2.94825	Sterimol/B3: 4.42066
Sterimol/B4: 4.5775	Sterimol/L: 20.8334

Surface and Volume Properties
Accessible surface: 612.28	Positive charged surface: 318.567	Negative charged surface: 293.713	Volume: 327.75
Hydrophobic surface: 504.145	Hydrophilic surface: 108.135

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02987103
PUBCHEM-ZINC03055146