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MMsINC code: MMs00814184

Type: Neutral
Formula: C₁₇H₁₆ClNO₄

SMILES:

Clc1cc(NC(=O)COc2ccc(cc2C)C)c(cc1)C(O)=O

InChI:

InChI=1/C17H16ClNO4/c1-10-3-6-15(11(2)7-10)23-9-16(20)19-14-8-12(18)4-5-13(14)17(21)22/h3-8H,9H2,1-2H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3283 kcal/mol

Physical Properties
Molecular Weight: 333.771 g/mol	logS: -4.76977	SlogP: 3.67254	Reactive groups: 0

Topological Properties
Globularity: 0.0186257	Sterimol/B1: 2.74713	Sterimol/B2: 3.3026	Sterimol/B3: 4.13006
Sterimol/B4: 6.72348	Sterimol/L: 17.1601

Surface and Volume Properties
Accessible surface: 590.24	Positive charged surface: 318.165	Negative charged surface: 272.075	Volume: 300.125
Hydrophobic surface: 464.331	Hydrophilic surface: 125.909

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00814185
CHEMBRIDGE-ZINC04952932