MMsINC Database Search


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MMsINC code: MMs01861203

Type: Neutral
Formula: C₁₈H₁₄BrNO₄

SMILES:

Brc1ccccc1\C=C/1\Oc2c(ccc(OC(=O)N(C)C)c2)C\1=O

InChI:

InChI=1/C18H14BrNO4/c1-20(2)18(22)23-12-7-8-13-15(10-12)24-16(17(13)21)9-11-5-3-4-6-14(11)19/h3-10H,1-2H3/b16-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1194 kcal/mol

Physical Properties
Molecular Weight: 388.217 g/mol	logS: -5.72027	SlogP: 4.1257	Reactive groups: 1

Topological Properties
Globularity: 0.0370777	Sterimol/B1: 2.21766	Sterimol/B2: 3.81864	Sterimol/B3: 4.76886
Sterimol/B4: 6.67731	Sterimol/L: 17.1334

Surface and Volume Properties
Accessible surface: 599.643	Positive charged surface: 341.447	Negative charged surface: 258.196	Volume: 318.875
Hydrophobic surface: 523.352	Hydrophilic surface: 76.291

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs01861204
IBS-ZINC02429260