MMsINC Database Search


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MMsINC code: MMs01072226

Type: Ionized
Formula: C₂₁H₁₆NO₃-

SMILES:

O=C([O-])c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1

InChI:

InChI=1/C21H17NO3/c23-20(22-18-13-11-17(12-14-18)21(24)25)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,19H,(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)=83.9484 kcal/mol

Physical Properties
Molecular Weight: 330.363 g/mol	logS: -5.28865	SlogP: 2.8207	Reactive groups: 0

Topological Properties
Globularity: 0.120512	Sterimol/B1: 2.21321	Sterimol/B2: 3.70984	Sterimol/B3: 3.9508
Sterimol/B4: 9.44956	Sterimol/L: 16.0834

Surface and Volume Properties
Accessible surface: 587.691	Positive charged surface: 291.918	Negative charged surface: 295.774	Volume: 323
Hydrophobic surface: 470.713	Hydrophilic surface: 116.978

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

search links for this molecule:

Parent related molecule:

MMs01072225
CHEMSTAR-ZINC00031385