MMsINC Database Search


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MMsINC code: MMs01321670

Type: Neutral
Formula: C₁₈H₁₈BrNO₄

SMILES:

Brc1ccc(cc1)CC(OCC(=O)NCc1ccccc1OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3665 kcal/mol

Physical Properties
Molecular Weight: 392.249 g/mol	logS: -4.90932	SlogP: 3.12617	Reactive groups: 1

Topological Properties
Globularity: 0.0459527	Sterimol/B1: 2.29052	Sterimol/B2: 3.73335	Sterimol/B3: 4.60925
Sterimol/B4: 7.21592	Sterimol/L: 20.1386

Surface and Volume Properties
Accessible surface: 657.373	Positive charged surface: 379.973	Negative charged surface: 277.4	Volume: 334.625
Hydrophobic surface: 564.246	Hydrophilic surface: 93.127

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.