MMsINC Database Search


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MMsINC code: MMs02631403

Type: Ionized
Formula: C₁₆H₁₁ClNO₃-

SMILES:

Clc1ccc(cc1)C(=O)\C=C/Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C16H12ClNO3/c17-13-5-1-11(2-6-13)15(19)9-10-18-14-7-3-12(4-8-14)16(20)21/h1-10,18H,(H,20,21)/p-1/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5545 kcal/mol

Physical Properties
Molecular Weight: 300.721 g/mol	logS: -4.5173	SlogP: 2.512	Reactive groups: 1

Topological Properties
Globularity: 0.0089947	Sterimol/B1: 2.37404	Sterimol/B2: 2.4404	Sterimol/B3: 2.7898
Sterimol/B4: 4.86565	Sterimol/L: 19.2127

Surface and Volume Properties
Accessible surface: 528.296	Positive charged surface: 211.26	Negative charged surface: 317.036	Volume: 271
Hydrophobic surface: 405.89	Hydrophilic surface: 122.406

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02631401
PUBCHEM-ZINC00068435