MMsINC Database Search


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MMsINC code: MMs02932356

Type: Neutral
Formula: C₁₈H₁₆BrNO₄

SMILES:

Brc1ccc(cc1)\C=C(/NC(=O)c1ccccc1OC)\C(OC)=O

InChI:

InChI=1/C18H16BrNO4/c1-23-16-6-4-3-5-14(16)17(21)20-15(18(22)24-2)11-12-7-9-13(19)10-8-12/h3-11H,1-2H3,(H,20,21)/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.378 kcal/mol

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

Topological Properties
Globularity: 0.0298025	Sterimol/B1: 2.52094	Sterimol/B2: 3.07599	Sterimol/B3: 3.30033
Sterimol/B4: 7.4718	Sterimol/L: 17.8188

Surface and Volume Properties
Accessible surface: 601.84	Positive charged surface: 343.891	Negative charged surface: 257.949	Volume: 325.375
Hydrophobic surface: 547.704	Hydrophilic surface: 54.136

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.