MMsINC Database Search


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MMsINC code: MMs01552523

Type: Neutral
Formula: C₁₆H₁₃BrClNO₄

SMILES:

Brc1cc(C(OCC(=O)Nc2ccc(cc2Cl)C)=O)c(O)cc1

InChI:

InChI=1/C16H13BrClNO4/c1-9-2-4-13(12(18)6-9)19-15(21)8-23-16(22)11-7-10(17)3-5-14(11)20/h2-7,20H,8H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6098 kcal/mol

Physical Properties
Molecular Weight: 398.64 g/mol	logS: -5.69969	SlogP: 3.91202	Reactive groups: 0

Topological Properties
Globularity: 0.0112675	Sterimol/B1: 2.52345	Sterimol/B2: 3.08594	Sterimol/B3: 4.79181
Sterimol/B4: 6.4078	Sterimol/L: 17.9156

Surface and Volume Properties
Accessible surface: 602.856	Positive charged surface: 276.062	Negative charged surface: 326.795	Volume: 313.125
Hydrophobic surface: 488.181	Hydrophilic surface: 114.675

Pharmacophoric Properties
Hydrogen bond donors: 2	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.