MMsINC Database Search


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MMsINC code: MMs00793785

Type: Ionized
Formula: C₁₇H₁₄ClN₂O₄-

SMILES:

Clc1cc(NC(=O)c2ccc(NC(=O)CC)cc2)c(cc1)C(=O)[O-]

InChI:

InChI=1/C17H15ClN2O4/c1-2-15(21)19-12-6-3-10(4-7-12)16(22)20-14-9-11(18)5-8-13(14)17(23)24/h3-9H,2H2,1H3,(H,19,21)(H,20,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5285 kcal/mol

Physical Properties
Molecular Weight: 345.762 g/mol	logS: -4.73023	SlogP: 2.3043	Reactive groups: 0

Topological Properties
Globularity: 0.00910267	Sterimol/B1: 2.51951	Sterimol/B2: 2.82284	Sterimol/B3: 4.2536
Sterimol/B4: 5.6167	Sterimol/L: 19.0978

Surface and Volume Properties
Accessible surface: 585.378	Positive charged surface: 284.564	Negative charged surface: 300.814	Volume: 304.25
Hydrophobic surface: 410.452	Hydrophilic surface: 174.926

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00793784
CHEMBRIDGE-ZINC04824765