MMsINC Database Search


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MMsINC code: MMs01403877

Type: Neutral
Formula: C₁₇H₁₅BrClNO₄

SMILES:

Brc1cc(OCCOC(=O)CNC(=O)c2ccc(Cl)cc2)ccc1

InChI:

InChI=1/C17H15BrClNO4/c18-13-2-1-3-15(10-13)23-8-9-24-16(21)11-20-17(22)12-4-6-14(19)7-5-12/h1-7,10H,8-9,11H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1747 kcal/mol

Physical Properties
Molecular Weight: 412.667 g/mol	logS: -5.60858	SlogP: 3.4545	Reactive groups: 1

Topological Properties
Globularity: 0.0239105	Sterimol/B1: 2.33205	Sterimol/B2: 2.34156	Sterimol/B3: 4.92735
Sterimol/B4: 5.76852	Sterimol/L: 21.7848

Surface and Volume Properties
Accessible surface: 658.556	Positive charged surface: 306.034	Negative charged surface: 352.522	Volume: 333.75
Hydrophobic surface: 562.85	Hydrophilic surface: 95.706

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.