MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03014715

Type: Ionized
Formula: C₂₁H₁₆NO₃-

SMILES:

O=C([O-])c1ccccc1NC(=O)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H17NO3/c23-20(22-18-14-8-7-13-17(18)21(24)25)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/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)=70.5752 kcal/mol

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

Topological Properties
Globularity: 0.205543	Sterimol/B1: 2.50998	Sterimol/B2: 3.47605	Sterimol/B3: 5.30139
Sterimol/B4: 9.14009	Sterimol/L: 14.5765

Surface and Volume Properties
Accessible surface: 580.8	Positive charged surface: 292.714	Negative charged surface: 288.085	Volume: 323.75
Hydrophobic surface: 488.702	Hydrophilic surface: 92.098

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:

MMs03014714
PUBCHEM-ZINC03466236