MMsINC Database Search


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MMsINC code: MMs02125097

Type: Neutral
Formula: C₁₈H₁₈BrNO₄

SMILES:

Brc1ccc(cc1)C(=O)CC(NCc1ccc(OC)cc1)C(O)=O

InChI:

InChI=1/C18H18BrNO4/c1-24-15-8-2-12(3-9-15)11-20-16(18(22)23)10-17(21)13-4-6-14(19)7-5-13/h2-9,16,20H,10-11H2,1H3,(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6346 kcal/mol

Physical Properties
Molecular Weight: 392.249 g/mol	logS: -4.24316	SlogP: 3.5399	Reactive groups: 0

Topological Properties
Globularity: 0.0656279	Sterimol/B1: 2.42968	Sterimol/B2: 3.67156	Sterimol/B3: 4.7222
Sterimol/B4: 8.09903	Sterimol/L: 18.4618

Surface and Volume Properties
Accessible surface: 615.727	Positive charged surface: 333.568	Negative charged surface: 282.159	Volume: 331.5
Hydrophobic surface: 489.686	Hydrophilic surface: 126.041

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.