MMsINC Database Search


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MMsINC code: MMs00675967

Type: Neutral
Formula: C₁₈H₁₈BrNO₄

SMILES:

Brc1ccc(NC(C(C(OC)=O)C(OC)=O)c2ccccc2)cc1

InChI:

InChI=1/C18H18BrNO4/c1-23-17(21)15(18(22)24-2)16(12-6-4-3-5-7-12)20-14-10-8-13(19)9-11-14/h3-11,15-16,20H,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7772 kcal/mol

Physical Properties
Molecular Weight: 392.249 g/mol	logS: -4.61245	SlogP: 3.66	Reactive groups: 0

Topological Properties
Globularity: 0.177979	Sterimol/B1: 1.969	Sterimol/B2: 3.90827	Sterimol/B3: 4.38877
Sterimol/B4: 10.8568	Sterimol/L: 15.9802

Surface and Volume Properties
Accessible surface: 607.538	Positive charged surface: 364.702	Negative charged surface: 242.836	Volume: 332.125
Hydrophobic surface: 558.916	Hydrophilic surface: 48.622

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.