MMsINC Database Search


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MMsINC code: MMs01552644

Type: Neutral
Formula: C₁₇H₁₅BrClNO₄

SMILES:

Brc1ccc(cc1)C(NC(=O)COC(=O)c1cc(Cl)ccc1O)C

InChI:

InChI=1/C17H15BrClNO4/c1-10(11-2-4-12(18)5-3-11)20-16(22)9-24-17(23)14-8-13(19)6-7-15(14)21/h2-8,10,21H,9H2,1H3,(H,20,22)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5707 kcal/mol

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

Topological Properties
Globularity: 0.0390487	Sterimol/B1: 2.16445	Sterimol/B2: 3.91264	Sterimol/B3: 5.39817
Sterimol/B4: 5.73059	Sterimol/L: 19.6108

Surface and Volume Properties
Accessible surface: 633.635	Positive charged surface: 286.992	Negative charged surface: 346.643	Volume: 330.375
Hydrophobic surface: 500.05	Hydrophilic surface: 133.585

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.