MMsINC Database Search


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MMsINC code: MMs01552520

Type: Neutral
Formula: C₁₈H₁₆BrNO₄

SMILES:

Brc1cc(C(OCC(=O)N2c3c(CC2C)cccc3)=O)c(O)cc1

InChI:

InChI=1/C18H16BrNO4/c1-11-8-12-4-2-3-5-15(12)20(11)17(22)10-24-18(23)14-9-13(19)6-7-16(14)21/h2-7,9,11,21H,8,10H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.399 kcal/mol

Physical Properties
Molecular Weight: 390.233 g/mol	logS: -4.89657	SlogP: 3.28927	Reactive groups: 0

Topological Properties
Globularity: 0.0181632	Sterimol/B1: 2.41654	Sterimol/B2: 2.7031	Sterimol/B3: 3.60758
Sterimol/B4: 8.12033	Sterimol/L: 16.5771

Surface and Volume Properties
Accessible surface: 593.078	Positive charged surface: 302.112	Negative charged surface: 290.966	Volume: 320.625
Hydrophobic surface: 470.333	Hydrophilic surface: 122.745

Pharmacophoric Properties
Hydrogen bond donors: 1	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.