MMsINC Database Search


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MMsINC code: MMs00535099

Type: Neutral
Formula: C₁₈H₁₆BrNO₄

SMILES:

Brc1ccc(cc1)C(=O)COC(=O)C(NC(=O)c1ccccc1)C

InChI:

InChI=1/C18H16BrNO4/c1-12(20-17(22)14-5-3-2-4-6-14)18(23)24-11-16(21)13-7-9-15(19)10-8-13/h2-10,12H,11H2,1H3,(H,20,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4589 kcal/mol

Physical Properties
Molecular Weight: 390.233 g/mol	logS: -5.45603	SlogP: 2.9935	Reactive groups: 0

Topological Properties
Globularity: 0.0179885	Sterimol/B1: 2.11541	Sterimol/B2: 2.4202	Sterimol/B3: 4.03946
Sterimol/B4: 6.71979	Sterimol/L: 20.805

Surface and Volume Properties
Accessible surface: 631.866	Positive charged surface: 297.669	Negative charged surface: 334.197	Volume: 327.25
Hydrophobic surface: 507.706	Hydrophilic surface: 124.16

Pharmacophoric Properties
Hydrogen bond donors: 1	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.