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MMsINC code: MMs00703928

Type: Ionized
Formula: C₁₇H₁₃ClNO₄-

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)/p-1/t8-,9+,13+,14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2775 kcal/mol

Physical Properties
Molecular Weight: 330.747 g/mol	logS: -3.84113	SlogP: 1.4051	Reactive groups: 0

Topological Properties
Globularity: 0.103579	Sterimol/B1: 2.64548	Sterimol/B2: 3.49518	Sterimol/B3: 4.17414
Sterimol/B4: 6.12155	Sterimol/L: 14.8814

Surface and Volume Properties
Accessible surface: 508.82	Positive charged surface: 243.233	Negative charged surface: 265.587	Volume: 279.875
Hydrophobic surface: 342.071	Hydrophilic surface: 166.749

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00703927
CHEMBRIDGE-ZINC02188512