MMsINC Database Search


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MMsINC code: MMs02718518

Type: Neutral
Formula: C₁₄H₁₅BrClNO₃

SMILES:

Brc1cc(Cl)c(NC(=O)C2CCCCC2C(O)=O)cc1

InChI:

InChI=1/C14H15BrClNO3/c15-8-5-6-12(11(16)7-8)17-13(18)9-3-1-2-4-10(9)14(19)20/h5-7,9-10H,1-4H2,(H,17,18)(H,19,20)/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1892 kcal/mol

Physical Properties
Molecular Weight: 360.635 g/mol	logS: -4.50327	SlogP: 3.932	Reactive groups: 0

Topological Properties
Globularity: 0.0922559	Sterimol/B1: 2.29319	Sterimol/B2: 4.61309	Sterimol/B3: 4.94578
Sterimol/B4: 5.40856	Sterimol/L: 15.6712

Surface and Volume Properties
Accessible surface: 527.66	Positive charged surface: 255.095	Negative charged surface: 272.565	Volume: 279.625
Hydrophobic surface: 433.172	Hydrophilic surface: 94.488

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

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Ions/Tautomers related molecules

MMs02718519
PUBCHEM-ZINC00641752