MMsINC Database Search


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MMsINC code: MMs00187945

Type: Neutral
Formula: C₁₇H₁₁BrO₅

SMILES:

Brc1cc2C=C(C(Oc3cc(OC)ccc3)=O)C(Oc2cc1)=O

InChI:

InChI=1/C17H11BrO5/c1-21-12-3-2-4-13(9-12)22-16(19)14-8-10-7-11(18)5-6-15(10)23-17(14)20/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5084 kcal/mol

Physical Properties
Molecular Weight: 375.174 g/mol	logS: -6.06186	SlogP: 3.3657	Reactive groups: 0

Topological Properties
Globularity: 0.0462998	Sterimol/B1: 2.4391	Sterimol/B2: 2.70777	Sterimol/B3: 4.3153
Sterimol/B4: 5.81136	Sterimol/L: 17.7182

Surface and Volume Properties
Accessible surface: 568.359	Positive charged surface: 282.048	Negative charged surface: 286.311	Volume: 294.25
Hydrophobic surface: 469.595	Hydrophilic surface: 98.764

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.