MMsINC Database Search


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MMsINC code: MMs03966764

Type: Ionized
Formula: C₁₉H₁₃ClNO₄-

SMILES:

Clc1cc(C(=O)[O-])c(NC(=O)COc2cc3c(cc2)cccc3)cc1

InChI:

InChI=1/C19H14ClNO4/c20-14-6-8-17(16(10-14)19(23)24)21-18(22)11-25-15-7-5-12-3-1-2-4-13(12)9-15/h1-10H,11H2,(H,21,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7482 kcal/mol

Physical Properties
Molecular Weight: 354.769 g/mol	logS: -6.27371	SlogP: 2.8742	Reactive groups: 0

Topological Properties
Globularity: 0.00196559	Sterimol/B1: 2.23166	Sterimol/B2: 2.54061	Sterimol/B3: 4.53731
Sterimol/B4: 4.79414	Sterimol/L: 20.2031

Surface and Volume Properties
Accessible surface: 603.3	Positive charged surface: 263.945	Negative charged surface: 326.928	Volume: 312.375
Hydrophobic surface: 479.823	Hydrophilic surface: 123.477

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

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Parent related molecule:

MMs03966763
VITASM-ZINC04825771