MMsINC Database Search


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MMsINC code: MMs00867873

Type: Neutral
Formula: C₂₃H₁₅BrO₄

SMILES:

Brc1cc2C=C(C(Oc3ccc(cc3)-c3ccc(cc3)C)=O)C(Oc2cc1)=O

InChI:

InChI=1/C23H15BrO4/c1-14-2-4-15(5-3-14)16-6-9-19(10-7-16)27-22(25)20-13-17-12-18(24)8-11-21(17)28-23(20)26/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.978 kcal/mol

Physical Properties
Molecular Weight: 435.273 g/mol	logS: -8.91178	SlogP: 5.33252	Reactive groups: 0

Topological Properties
Globularity: 0.0278939	Sterimol/B1: 3.40644	Sterimol/B2: 3.63036	Sterimol/B3: 3.7346
Sterimol/B4: 4.76778	Sterimol/L: 21.956

Surface and Volume Properties
Accessible surface: 659.858	Positive charged surface: 287.942	Negative charged surface: 361.628	Volume: 365.125
Hydrophobic surface: 574.723	Hydrophilic surface: 85.135

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.