MMsINC Database Search


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MMsINC code: MMs00696268

Type: Ionized
Formula: C₁₇H₁₅ClNO₄-

SMILES:

Clc1ccc(OCCCC(=O)Nc2cc(ccc2)C(=O)[O-])cc1

InChI:

InChI=1/C17H16ClNO4/c18-13-6-8-15(9-7-13)23-10-2-5-16(20)19-14-4-1-3-12(11-14)17(21)22/h1,3-4,6-9,11H,2,5,10H2,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9812 kcal/mol

Physical Properties
Molecular Weight: 332.763 g/mol	logS: -4.47952	SlogP: 2.5012	Reactive groups: 0

Topological Properties
Globularity: 0.00488288	Sterimol/B1: 2.37445	Sterimol/B2: 2.39291	Sterimol/B3: 2.59299
Sterimol/B4: 6.61288	Sterimol/L: 20.8186

Surface and Volume Properties
Accessible surface: 599.286	Positive charged surface: 293.971	Negative charged surface: 305.315	Volume: 303.375
Hydrophobic surface: 461.468	Hydrophilic surface: 137.818

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

search links for this molecule:

Parent related molecule:

MMs00696267
CHEMBRIDGE-ZINC01773600