MMsINC Database Search


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MMsINC code: MMs00740654

Type: Neutral
Formula: C₁₈H₁₆BrNO₄

SMILES:

Brc1cc(ccc1)C(=O)N\C(=C/c1ccc(OC)cc1)\C(OC)=O

InChI:

InChI=1/C18H16BrNO4/c1-23-15-8-6-12(7-9-15)10-16(18(22)24-2)20-17(21)13-4-3-5-14(19)11-13/h3-11H,1-2H3,(H,20,21)/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.205 kcal/mol

Physical Properties
Molecular Weight: 390.233 g/mol	logS: -5.41922	SlogP: 3.4016	Reactive groups: 0

Topological Properties
Globularity: 0.0637241	Sterimol/B1: 2.94077	Sterimol/B2: 4.79096	Sterimol/B3: 6.72287
Sterimol/B4: 7.48523	Sterimol/L: 14.2198

Surface and Volume Properties
Accessible surface: 594.229	Positive charged surface: 336.815	Negative charged surface: 257.414	Volume: 326.5
Hydrophobic surface: 521.778	Hydrophilic surface: 72.451

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.