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MMsINC code: MMs00538355

Type: Ionized
Formula: C₁₇H₁₅ClNO₄-

SMILES:

Clc1ccc(cc1)C(NC(=O)COc1ccccc1)CC(=O)[O-]

InChI:

InChI=1/C17H16ClNO4/c18-13-8-6-12(7-9-13)15(10-17(21)22)19-16(20)11-23-14-4-2-1-3-5-14/h1-9,15H,10-11H2,(H,19,20)(H,21,22)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3742 kcal/mol

Physical Properties
Molecular Weight: 332.763 g/mol	logS: -4.24823	SlogP: 1.8118	Reactive groups: 0

Topological Properties
Globularity: 0.0671767	Sterimol/B1: 3.76011	Sterimol/B2: 3.81393	Sterimol/B3: 5.55821
Sterimol/B4: 6.73779	Sterimol/L: 16.368

Surface and Volume Properties
Accessible surface: 577.381	Positive charged surface: 275.984	Negative charged surface: 301.397	Volume: 302.25
Hydrophobic surface: 454.031	Hydrophilic surface: 123.35

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00538354
CHEMBLOCK-ZINC03622883