MMsINC Database Search


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MMsINC code: MMs01493668

Type: Neutral
Formula: C₂₀H₁₆BrNO₄

SMILES:

Brc1oc(cc1)C(OC(C(=O)Nc1ccc(cc1)C)c1ccccc1)=O

InChI:

InChI=1/C20H16BrNO4/c1-13-7-9-15(10-8-13)22-19(23)18(14-5-3-2-4-6-14)26-20(24)16-11-12-17(21)25-16/h2-12,18H,1H3,(H,22,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.097 kcal/mol

Physical Properties
Molecular Weight: 414.255 g/mol	logS: -7.15808	SlogP: 4.98282	Reactive groups: 0

Topological Properties
Globularity: 0.0731273	Sterimol/B1: 3.97256	Sterimol/B2: 4.14881	Sterimol/B3: 4.71454
Sterimol/B4: 8.37135	Sterimol/L: 17.2418

Surface and Volume Properties
Accessible surface: 664.03	Positive charged surface: 311.999	Negative charged surface: 352.031	Volume: 348.75
Hydrophobic surface: 590.031	Hydrophilic surface: 73.999

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.