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MMsINC code: MMs03194078

Type: Ionized
Formula: C₁₅H₁₂ClNO₅-2

SMILES:

Clc1ccc(NC(=O)C2CC=CCC2C(=O)[O-])cc1C(=O)[O-]

InChI:

InChI=1/C15H14ClNO5/c16-12-6-5-8(7-11(12)15(21)22)17-13(18)9-3-1-2-4-10(9)14(19)20/h1-2,5-7,9-10H,3-4H2,(H,17,18)(H,19,20)(H,21,22)/p-2/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.404 kcal/mol

Physical Properties
Molecular Weight: 321.716 g/mol	logS: -2.73886	SlogP: -0.0257	Reactive groups: 0

Topological Properties
Globularity: 0.0356331	Sterimol/B1: 2.45111	Sterimol/B2: 3.17567	Sterimol/B3: 3.7235
Sterimol/B4: 6.19731	Sterimol/L: 15.7396

Surface and Volume Properties
Accessible surface: 509.593	Positive charged surface: 220.374	Negative charged surface: 289.219	Volume: 270.875
Hydrophobic surface: 307.036	Hydrophilic surface: 202.557

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 0
Chiral centers: 2

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:

MMs03194077
PUBCHEM-ZINC05051030