MMsINC Database Search


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MMsINC code: MMs00060430

Type: Neutral
Formula: C₂₁H₁₇NO₃

SMILES:

OC(=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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.182 kcal/mol

Physical Properties
Molecular Weight: 331.371 g/mol	logS: -5.0282	SlogP: 4.1554	Reactive groups: 0

Topological Properties
Globularity: 0.193724	Sterimol/B1: 2.39378	Sterimol/B2: 3.89788	Sterimol/B3: 4.86018
Sterimol/B4: 9.09483	Sterimol/L: 13.6552

Surface and Volume Properties
Accessible surface: 591.597	Positive charged surface: 321.312	Negative charged surface: 270.286	Volume: 320.25
Hydrophobic surface: 468.996	Hydrophilic surface: 122.601

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00060431
ASINEX-ZINC00031386