MMsINC Database Search


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MMsINC code: MMs03954784

Type: Ionized
Formula: C₁₆H₁₃ClNO₄-

SMILES:

Clc1cc(C(=O)[O-])c(NC(=O)Cc2ccc(OC)cc2)cc1

InChI:

InChI=1/C16H14ClNO4/c1-22-12-5-2-10(3-6-12)8-15(19)18-14-7-4-11(17)9-13(14)16(20)21/h2-7,9H,8H2,1H3,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3625 kcal/mol

Physical Properties
Molecular Weight: 318.736 g/mol	logS: -4.43086	SlogP: 1.89327	Reactive groups: 0

Topological Properties
Globularity: 0.0502259	Sterimol/B1: 2.78613	Sterimol/B2: 3.83771	Sterimol/B3: 4.50371
Sterimol/B4: 5.36621	Sterimol/L: 18.1719

Surface and Volume Properties
Accessible surface: 549.444	Positive charged surface: 285.837	Negative charged surface: 263.608	Volume: 283.875
Hydrophobic surface: 433.999	Hydrophilic surface: 115.445

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:

MMs03954783
VITASM-ZINC04673148