MMsINC Database Search


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MMsINC code: MMs03624984

Type: Neutral
Formula: C₂₀H₁₃BrO₄

SMILES:

Brc1ccc(OC)cc1C(Oc1cc2c3c(oc2cc1)cccc3)=O

InChI:

InChI=1/C20H13BrO4/c1-23-12-6-8-17(21)16(10-12)20(22)24-13-7-9-19-15(11-13)14-4-2-3-5-18(14)25-19/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.764 kcal/mol

Physical Properties
Molecular Weight: 397.224 g/mol	logS: -7.93172	SlogP: 5.5763	Reactive groups: 0

Topological Properties
Globularity: 0.0506377	Sterimol/B1: 2.29153	Sterimol/B2: 3.06499	Sterimol/B3: 6.09662
Sterimol/B4: 6.60853	Sterimol/L: 18.0456

Surface and Volume Properties
Accessible surface: 598.903	Positive charged surface: 313.419	Negative charged surface: 274.906	Volume: 325.125
Hydrophobic surface: 558.796	Hydrophilic surface: 40.107

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.