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MMsINC code: MMs03070822

Type: Neutral
Formula: C₂₀H₂₀BrNO₃

SMILES:

Brc1cc(-c2[nH]c3c(cc(cc3)CC)c2CC(O)=O)c(OCC)cc1

InChI:

InChI=1/C20H20BrNO3/c1-3-12-5-7-17-14(9-12)15(11-19(23)24)20(22-17)16-10-13(21)6-8-18(16)25-4-2/h5-10,22H,3-4,11H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7573 kcal/mol

Physical Properties
Molecular Weight: 402.288 g/mol	logS: -6.55795	SlogP: 5.18554	Reactive groups: 0

Topological Properties
Globularity: 0.112326	Sterimol/B1: 3.44191	Sterimol/B2: 4.28955	Sterimol/B3: 4.32586
Sterimol/B4: 7.70066	Sterimol/L: 15.4192

Surface and Volume Properties
Accessible surface: 605.472	Positive charged surface: 336.318	Negative charged surface: 264.782	Volume: 348
Hydrophobic surface: 483.973	Hydrophilic surface: 121.499

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.