MMsINC Database Search


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MMsINC code: MMs03070741

Type: Ionized
Formula: C₁₈H₁₅BrNO₄-

SMILES:

Brc1cc2c([nH]c(-c3cccc(OC)c3OC)c2CC(=O)[O-])cc1

InChI:

InChI=1/C18H16BrNO4/c1-23-15-5-3-4-11(18(15)24-2)17-13(9-16(21)22)12-8-10(19)6-7-14(12)20-17/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)=76.1584 kcal/mol

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

Topological Properties
Globularity: 0.0811823	Sterimol/B1: 2.98854	Sterimol/B2: 3.63082	Sterimol/B3: 3.79038
Sterimol/B4: 6.53221	Sterimol/L: 16.6479

Surface and Volume Properties
Accessible surface: 573.772	Positive charged surface: 311.383	Negative charged surface: 258.632	Volume: 323.375
Hydrophobic surface: 475.174	Hydrophilic surface: 98.598

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

search links for this molecule:

Parent related molecule:

MMs03070740
PUBCHEM-ZINC03755182