MMsINC Database Search


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MMsINC code: MMs02781186

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)=117.257 kcal/mol

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

Topological Properties
Globularity: 0.0355417	Sterimol/B1: 2.50466	Sterimol/B2: 4.54321	Sterimol/B3: 4.6522
Sterimol/B4: 5.64721	Sterimol/L: 18.3073

Surface and Volume Properties
Accessible surface: 603.223	Positive charged surface: 335.64	Negative charged surface: 267.583	Volume: 325.25
Hydrophobic surface: 537.567	Hydrophilic surface: 65.656

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.