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MMsINC code: MMs00544302

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)=61.7013 kcal/mol

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

Topological Properties
Globularity: 0.0839187	Sterimol/B1: 2.6278	Sterimol/B2: 3.35074	Sterimol/B3: 4.34664
Sterimol/B4: 6.20753	Sterimol/L: 14.8035

Surface and Volume Properties
Accessible surface: 508.055	Positive charged surface: 255.467	Negative charged surface: 252.588	Volume: 281.25
Hydrophobic surface: 350.689	Hydrophilic surface: 157.366

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

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Parent related molecule:

MMs00544301
CHEMBLOCK-ZINC04156500