MMsINC Database Search


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MMsINC code: MMs03070743

Type: Ionized
Formula: C₁₈H₁₅BrNO₄-

SMILES:

Brc1cc2c([nH]c(-c3ccc(OC)cc3OC)c2CC(=O)[O-])cc1

InChI:

InChI=1/C18H16BrNO4/c1-23-11-4-5-12(16(8-11)24-2)18-14(9-17(21)22)13-7-10(19)3-6-15(13)20-18/h3-8,20H,9H2,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2173 kcal/mol

Physical Properties
Molecular Weight: 389.225 g/mol	logS: -5.55243	SlogP: 2.90697	Reactive groups: 0

Topological Properties
Globularity: 0.0871386	Sterimol/B1: 2.80009	Sterimol/B2: 4.21645	Sterimol/B3: 4.92177
Sterimol/B4: 5.83202	Sterimol/L: 17.5138

Surface and Volume Properties
Accessible surface: 575.065	Positive charged surface: 313.258	Negative charged surface: 257.506	Volume: 321.75
Hydrophobic surface: 468.104	Hydrophilic surface: 106.961

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03070742
PUBCHEM-ZINC03755183