MMsINC Database Search


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MMsINC code: MMs01426383

Type: Neutral
Formula: C₁₇H₁₅BrClNO₄

SMILES:

Brc1ccc(OC)cc1C(OCC(=O)NCc1ccccc1Cl)=O

InChI:

InChI=1/C17H15BrClNO4/c1-23-12-6-7-14(18)13(8-12)17(22)24-10-16(21)20-9-11-4-2-3-5-15(11)19/h2-8H,9-10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8534 kcal/mol

Physical Properties
Molecular Weight: 412.667 g/mol	logS: -5.58214	SlogP: 3.8507	Reactive groups: 0

Topological Properties
Globularity: 0.0284098	Sterimol/B1: 2.56059	Sterimol/B2: 3.71802	Sterimol/B3: 4.43339
Sterimol/B4: 8.27841	Sterimol/L: 18.883

Surface and Volume Properties
Accessible surface: 621.726	Positive charged surface: 324.031	Negative charged surface: 297.695	Volume: 328.625
Hydrophobic surface: 537.525	Hydrophilic surface: 84.201

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.