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MMsINC code: MMs02976567

Type: Neutral
Formula: C₁₇H₁₆ClNO₄

SMILES:

Clc1cc(NC(=O)c2cc(OCCC)ccc2)c(cc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8919 kcal/mol

Physical Properties
Molecular Weight: 333.771 g/mol	logS: -4.63792	SlogP: 4.0793	Reactive groups: 0

Topological Properties
Globularity: 0.0167654	Sterimol/B1: 2.64672	Sterimol/B2: 3.12022	Sterimol/B3: 5.19683
Sterimol/B4: 5.70377	Sterimol/L: 18.2107

Surface and Volume Properties
Accessible surface: 581.324	Positive charged surface: 318.784	Negative charged surface: 262.539	Volume: 298.625
Hydrophobic surface: 439.792	Hydrophilic surface: 141.532

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

MMs02976568
PUBCHEM-ZINC02992923