MMsINC Database Search


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MMsINC code: MMs02274055

Type: Neutral
Formula: C₁₄H₉Cl₃O₃

SMILES:

Clc1cc(Cl)ccc1OC(C(O)=O)c1ccc(Cl)cc1

InChI:

InChI=1/C14H9Cl3O3/c15-9-3-1-8(2-4-9)13(14(18)19)20-12-6-5-10(16)7-11(12)17/h1-7,13H,(H,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8379 kcal/mol

Physical Properties
Molecular Weight: 331.582 g/mol	logS: -5.40187	SlogP: 4.947	Reactive groups: 0

Topological Properties
Globularity: 0.0992174	Sterimol/B1: 2.37887	Sterimol/B2: 3.69344	Sterimol/B3: 5.042
Sterimol/B4: 5.93281	Sterimol/L: 16.2803

Surface and Volume Properties
Accessible surface: 517.173	Positive charged surface: 173.057	Negative charged surface: 344.116	Volume: 266.625
Hydrophobic surface: 437.794	Hydrophilic surface: 79.379

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Ions/Tautomers related molecules

MMs02274056
NCID-ZINC01628218