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MMsINC code: MMs02382093

Type: Neutral
Formula: C₁₇H₁₄Br₄O₄

SMILES:

Brc1cc(cc(Br)c1O)C(CCC(O)=O)(C)c1cc(Br)c(O)c(Br)c1

InChI:

InChI=1/C17H14Br4O4/c1-17(3-2-14(22)23,8-4-10(18)15(24)11(19)5-8)9-6-12(20)16(25)13(21)7-9/h4-7,24-25H,2-3H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.658 kcal/mol

Physical Properties
Molecular Weight: 601.911 g/mol	logS: -7.60823	SlogP: 6.3186	Reactive groups: 0

Topological Properties
Globularity: 0.287129	Sterimol/B1: 1.969	Sterimol/B2: 5.1124	Sterimol/B3: 6.61152
Sterimol/B4: 7.85025	Sterimol/L: 12.8771

Surface and Volume Properties
Accessible surface: 655.26	Positive charged surface: 202.52	Negative charged surface: 452.74	Volume: 382.375
Hydrophobic surface: 474.596	Hydrophilic surface: 180.664

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02382094
NCID-ZINC03953896