MMsINC Database Search


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MMsINC code: MMs01552474

Type: Neutral
Formula: C₁₆H₁₄BrNO₄

SMILES:

Brc1cc(C(OC(C(=O)Nc2ccccc2)C)=O)c(O)cc1

InChI:

InChI=1/C16H14BrNO4/c1-10(15(20)18-12-5-3-2-4-6-12)22-16(21)13-9-11(17)7-8-14(13)19/h2-10,19H,1H3,(H,18,20)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9391 kcal/mol

Physical Properties
Molecular Weight: 364.195 g/mol	logS: -4.81869	SlogP: 3.3387	Reactive groups: 0

Topological Properties
Globularity: 0.0439207	Sterimol/B1: 2.11409	Sterimol/B2: 2.62471	Sterimol/B3: 4.7369
Sterimol/B4: 7.94881	Sterimol/L: 16.7017

Surface and Volume Properties
Accessible surface: 580.095	Positive charged surface: 282.848	Negative charged surface: 297.247	Volume: 296.75
Hydrophobic surface: 453.78	Hydrophilic surface: 126.315

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.