MMsINC Database Search


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MMsINC code: MMs02894002

Type: Neutral
Formula: C₁₇H₁₃BrO₄

SMILES:

Brc1ccc(cc1)C(=O)c1oc2c(c1)c(OC)cc(OC)c2

InChI:

InChI=1/C17H13BrO4/c1-20-12-7-14(21-2)13-9-16(22-15(13)8-12)17(19)10-3-5-11(18)6-4-10/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9535 kcal/mol

Physical Properties
Molecular Weight: 361.191 g/mol	logS: -6.24709	SlogP: 4.4435	Reactive groups: 0

Topological Properties
Globularity: 0.00592617	Sterimol/B1: 2.35999	Sterimol/B2: 2.42331	Sterimol/B3: 2.4379
Sterimol/B4: 7.09691	Sterimol/L: 16.4409

Surface and Volume Properties
Accessible surface: 564.194	Positive charged surface: 316.7	Negative charged surface: 241.242	Volume: 291.875
Hydrophobic surface: 508.932	Hydrophilic surface: 55.262

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.