MMsINC Database Search


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MMsINC code: MMs01708869

Type: Neutral
Formula: C₁₇H₁₅BrClNO₄

SMILES:

Brc1cc(Cl)ccc1OCC(=O)NCc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C17H15BrClNO4/c1-23-17(22)12-4-2-11(3-5-12)9-20-16(21)10-24-15-7-6-13(19)8-14(15)18/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)=73.4666 kcal/mol

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

Topological Properties
Globularity: 0.0325235	Sterimol/B1: 2.99733	Sterimol/B2: 3.12252	Sterimol/B3: 4.31566
Sterimol/B4: 6.2896	Sterimol/L: 20.7095

Surface and Volume Properties
Accessible surface: 636.778	Positive charged surface: 323.855	Negative charged surface: 312.923	Volume: 332.75
Hydrophobic surface: 541.046	Hydrophilic surface: 95.732

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.