MMsINC Database Search


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MMsINC code: MMs01572086

Type: Neutral
Formula: C₁₆H₁₄BrNO₅

SMILES:

Brc1ccccc1NC(=O)COC(=O)c1cc(OC)ccc1O

InChI:

InChI=1/C16H14BrNO5/c1-22-10-6-7-14(19)11(8-10)16(21)23-9-15(20)18-13-5-3-2-4-12(13)17/h2-8,19H,9H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3987 kcal/mol

Physical Properties
Molecular Weight: 380.194 g/mol	logS: -4.54186	SlogP: 2.9588	Reactive groups: 0

Topological Properties
Globularity: 0.0139855	Sterimol/B1: 2.56858	Sterimol/B2: 2.98814	Sterimol/B3: 3.05228
Sterimol/B4: 7.80612	Sterimol/L: 16.7203

Surface and Volume Properties
Accessible surface: 589.555	Positive charged surface: 328.984	Negative charged surface: 260.571	Volume: 303.25
Hydrophobic surface: 469.313	Hydrophilic surface: 120.242

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.