MMsINC Database Search


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MMsINC code: MMs01548559

Type: Neutral
Formula: C₂₀H₁₈BrNO₄

SMILES:

Brc1ccc(cc1)C(NC(=O)COc1cc2OC(=O)C=Cc2cc1)CC

InChI:

InChI=1/C20H18BrNO4/c1-2-17(13-3-7-15(21)8-4-13)22-19(23)12-25-16-9-5-14-6-10-20(24)26-18(14)11-16/h3-11,17H,2,12H2,1H3,(H,22,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6428 kcal/mol

Physical Properties
Molecular Weight: 416.271 g/mol	logS: -6.38122	SlogP: 4.1231	Reactive groups: 0

Topological Properties
Globularity: 0.0377517	Sterimol/B1: 2.16944	Sterimol/B2: 2.37863	Sterimol/B3: 4.63466
Sterimol/B4: 8.30572	Sterimol/L: 20.2401

Surface and Volume Properties
Accessible surface: 644.701	Positive charged surface: 321.288	Negative charged surface: 323.412	Volume: 347.75
Hydrophobic surface: 522.351	Hydrophilic surface: 122.35

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.