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MMsINC code: MMs00702152

Type: Ionized
Formula: C₂₁H₁₅ClNO₅-

SMILES:

Clc1ccc(N2C(C)=C(C(OC)=O)\C(=C/c3ccc(cc3)C(=O)[O-])\C2=O)cc1

InChI:

InChI=1/C21H16ClNO5/c1-12-18(21(27)28-2)17(11-13-3-5-14(6-4-13)20(25)26)19(24)23(12)16-9-7-15(22)8-10-16/h3-11H,1-2H3,(H,25,26)/p-1/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.1 kcal/mol

Physical Properties
Molecular Weight: 396.806 g/mol	logS: -5.87376	SlogP: 2.5807	Reactive groups: 0

Topological Properties
Globularity: 0.0670203	Sterimol/B1: 3.27424	Sterimol/B2: 3.38338	Sterimol/B3: 5.30785
Sterimol/B4: 8.41358	Sterimol/L: 16.6253

Surface and Volume Properties
Accessible surface: 637.449	Positive charged surface: 316.11	Negative charged surface: 321.339	Volume: 350.5
Hydrophobic surface: 492.213	Hydrophilic surface: 145.236

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00702151
CHEMBRIDGE-ZINC02089278