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MMsINC code: MMs00544301

Type: Neutral
Formula: C₁₇H₁₄ClNO₄

SMILES:

Clc1ccc(N2C(=O)C3C(C4CCC3C=C4)C2=O)cc1C(O)=O

InChI:

InChI=1/C17H14ClNO4/c18-12-6-5-10(7-11(12)17(22)23)19-15(20)13-8-1-2-9(4-3-8)14(13)16(19)21/h1-2,5-9,13-14H,3-4H2,(H,22,23)/t8-,9+,13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6106 kcal/mol

Physical Properties
Molecular Weight: 331.755 g/mol	logS: -3.58068	SlogP: 2.7398	Reactive groups: 0

Topological Properties
Globularity: 0.102889	Sterimol/B1: 2.42735	Sterimol/B2: 3.86847	Sterimol/B3: 3.91277
Sterimol/B4: 6.98577	Sterimol/L: 14.3676

Surface and Volume Properties
Accessible surface: 507.996	Positive charged surface: 289.867	Negative charged surface: 218.129	Volume: 280.5
Hydrophobic surface: 343.626	Hydrophilic surface: 164.37

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs00544302
CHEMBLOCK-ZINC04156500