MMsINC Database Search


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MMsINC code: MMs02380471

Type: Tautomer
Formula: C₁₇H₁₂Cl₂O₃

SMILES:

Clc1ccc(cc1)C(=O)C/C(/O)=C\C(=O)c1ccc(Cl)cc1

InChI:

InChI=1/C17H12Cl2O3/c18-13-5-1-11(2-6-13)16(21)9-15(20)10-17(22)12-3-7-14(19)8-4-12/h1-9,20H,10H2/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8933 kcal/mol

Physical Properties
Molecular Weight: 335.186 g/mol	logS: -5.31944	SlogP: 4.891	Reactive groups: 1

Topological Properties
Globularity: 0.0683965	Sterimol/B1: 2.48121	Sterimol/B2: 4.36813	Sterimol/B3: 5.0382
Sterimol/B4: 6.02765	Sterimol/L: 17.4045

Surface and Volume Properties
Accessible surface: 546.339	Positive charged surface: 217.456	Negative charged surface: 328.884	Volume: 289.125
Hydrophobic surface: 463.073	Hydrophilic surface: 83.266

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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:

MMs02380468
NCID-ZINC03132185