MMsINC Database Search


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MMsINC code: MMs01552550

Type: Neutral
Formula: C₁₇H₁₅BrClNO₄

SMILES:

Brc1cc(C(OCC(=O)NC(C)c2cc(Cl)ccc2)=O)c(O)cc1

InChI:

InChI=1/C17H15BrClNO4/c1-10(11-3-2-4-13(19)7-11)20-16(22)9-24-17(23)14-8-12(18)5-6-15(14)21/h2-8,10,21H,9H2,1H3,(H,20,22)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9256 kcal/mol

Physical Properties
Molecular Weight: 412.667 g/mol	logS: -5.49702	SlogP: 3.9378	Reactive groups: 0

Topological Properties
Globularity: 0.0386143	Sterimol/B1: 2.20337	Sterimol/B2: 4.0511	Sterimol/B3: 5.26185
Sterimol/B4: 6.73641	Sterimol/L: 18.223

Surface and Volume Properties
Accessible surface: 638.634	Positive charged surface: 286.967	Negative charged surface: 351.668	Volume: 327.5
Hydrophobic surface: 502.348	Hydrophilic surface: 136.286

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.