MMsINC Database Search


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MMsINC code: MMs02116020

Type: Neutral
Formula: C₁₈H₁₅BrN₂O₄

SMILES:

Brc1ccc(cc1)CN1C(=O)C(=O)N(Cc2ccccc2OC)C1=O

InChI:

InChI=1/C18H15BrN2O4/c1-25-15-5-3-2-4-13(15)11-21-17(23)16(22)20(18(21)24)10-12-6-8-14(19)9-7-12/h2-9H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5892 kcal/mol

Physical Properties
Molecular Weight: 403.232 g/mol	logS: -4.99238	SlogP: 3.4815	Reactive groups: 0

Topological Properties
Globularity: 0.0820245	Sterimol/B1: 2.20036	Sterimol/B2: 3.76364	Sterimol/B3: 4.17343
Sterimol/B4: 8.00923	Sterimol/L: 17.1717

Surface and Volume Properties
Accessible surface: 593.708	Positive charged surface: 315.46	Negative charged surface: 278.248	Volume: 328.5
Hydrophobic surface: 480.376	Hydrophilic surface: 113.332

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.