MMsINC Database Search


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MMsINC code: MMs01784333

Type: Neutral
Formula: C₁₉H₁₁BrO₅

SMILES:

Brc1cc2C=C(C3=CC(Oc4c3ccc(OC)c4)=O)C(Oc2cc1)=O

InChI:

InChI=1/C19H11BrO5/c1-23-12-3-4-13-14(9-18(21)24-17(13)8-12)15-7-10-6-11(20)2-5-16(10)25-19(15)22/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.146 kcal/mol

Physical Properties
Molecular Weight: 399.196 g/mol	logS: -7.11141	SlogP: 3.7627	Reactive groups: 0

Topological Properties
Globularity: 0.0701116	Sterimol/B1: 1.969	Sterimol/B2: 4.10647	Sterimol/B3: 4.21291
Sterimol/B4: 8.97638	Sterimol/L: 16.5749

Surface and Volume Properties
Accessible surface: 567.214	Positive charged surface: 273.911	Negative charged surface: 293.303	Volume: 315
Hydrophobic surface: 445.739	Hydrophilic surface: 121.475

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.