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MMsINC code: MMs00559202

Type: Neutral
Formula: C₁₈H₁₈BrNO₅

SMILES:

Brc1cc(ccc1OC)C(=O)NC(CC(O)=O)c1ccc(OC)cc1

InChI:

InChI=1/C18H18BrNO5/c1-24-13-6-3-11(4-7-13)15(10-17(21)22)20-18(23)12-5-8-16(25-2)14(19)9-12/h3-9,15H,10H2,1-2H3,(H,20,23)(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3664 kcal/mol

Physical Properties
Molecular Weight: 408.248 g/mol	logS: -4.36782	SlogP: 3.5076	Reactive groups: 0

Topological Properties
Globularity: 0.0510894	Sterimol/B1: 2.11143	Sterimol/B2: 3.3736	Sterimol/B3: 3.8051
Sterimol/B4: 9.25092	Sterimol/L: 17.2693

Surface and Volume Properties
Accessible surface: 623.335	Positive charged surface: 364.319	Negative charged surface: 259.016	Volume: 336.625
Hydrophobic surface: 493.627	Hydrophilic surface: 129.708

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

MMs00559203
CHEMBLOCK-ZINC04580683