MMsINC Database Search


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MMsINC code: MMs00060431

Type: Ionized
Formula: C₂₁H₁₆NO₃-

SMILES:

O=C([O-])c1cc(NC(=O)C(c2ccccc2)c2ccccc2)ccc1

InChI:

InChI=1/C21H17NO3/c23-20(22-18-13-7-12-17(14-18)21(24)25)19(15-8-3-1-4-9-15)16-10-5-2-6-11-16/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)=85.2766 kcal/mol

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

Topological Properties
Globularity: 0.146765	Sterimol/B1: 2.20722	Sterimol/B2: 3.85812	Sterimol/B3: 4.51013
Sterimol/B4: 9.21387	Sterimol/L: 15.1021

Surface and Volume Properties
Accessible surface: 589.841	Positive charged surface: 289.745	Negative charged surface: 300.096	Volume: 323.375
Hydrophobic surface: 474.18	Hydrophilic surface: 115.661

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:

MMs00060430
ASINEX-ZINC00031386