MMsINC Database Search


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MMsINC code: MMs00106367

Type: Ionized
Formula: C₁₆H₁₃ClNO₄-

SMILES:

Clc1ccc(Oc2ccc(NC(=O)CCC(=O)[O-])cc2)cc1

InChI:

InChI=1/C16H14ClNO4/c17-11-1-5-13(6-2-11)22-14-7-3-12(4-8-14)18-15(19)9-10-16(20)21/h1-8H,9-10H2,(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)=47.0349 kcal/mol

Physical Properties
Molecular Weight: 318.736 g/mol	logS: -4.1241	SlogP: 2.6009	Reactive groups: 0

Topological Properties
Globularity: 0.044124	Sterimol/B1: 2.88574	Sterimol/B2: 4.49843	Sterimol/B3: 4.55982
Sterimol/B4: 4.84697	Sterimol/L: 18.7473

Surface and Volume Properties
Accessible surface: 563.505	Positive charged surface: 273.482	Negative charged surface: 290.023	Volume: 286.875
Hydrophobic surface: 420.245	Hydrophilic surface: 143.26

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:

MMs00106366
ASINEX-ZINC00277191