MMsINC Database Search


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MMsINC code: MMs00675439

Type: Neutral
Formula: C₂₀H₁₈BrNO₄

SMILES:

Brc1c(cc(OCC(=O)n2cc(c3c2cccc3)C(OC)=O)cc1C)C

InChI:

InChI=1/C20H18BrNO4/c1-12-8-14(9-13(2)19(12)21)26-11-18(23)22-10-16(20(24)25-3)15-6-4-5-7-17(15)22/h4-10H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.219 kcal/mol

Physical Properties
Molecular Weight: 416.271 g/mol	logS: -5.59388	SlogP: 4.52644	Reactive groups: 0

Topological Properties
Globularity: 0.00754222	Sterimol/B1: 2.50663	Sterimol/B2: 2.5119	Sterimol/B3: 4.31719
Sterimol/B4: 8.27365	Sterimol/L: 17.4357

Surface and Volume Properties
Accessible surface: 641.309	Positive charged surface: 344.617	Negative charged surface: 291.389	Volume: 353.75
Hydrophobic surface: 553.214	Hydrophilic surface: 88.095

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.