MMsINC Database Search


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MMsINC code: MMs01796358

Type: Neutral
Formula: C₂₁H₁₅BrO₅

SMILES:

Brc1cc2C=C(C3=CC(Oc4c3cc(CC)c(OC)c4)=O)C(Oc2cc1)=O

InChI:

InChI=1/C21H15BrO5/c1-3-11-7-15-14(9-20(23)26-19(15)10-18(11)25-2)16-8-12-6-13(22)4-5-17(12)27-21(16)24/h4-10H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.797 kcal/mol

Physical Properties
Molecular Weight: 427.25 g/mol	logS: -7.7871	SlogP: 4.32507	Reactive groups: 0

Topological Properties
Globularity: 0.0679578	Sterimol/B1: 2.55192	Sterimol/B2: 2.95709	Sterimol/B3: 5.20536
Sterimol/B4: 9.8057	Sterimol/L: 17.618

Surface and Volume Properties
Accessible surface: 608.919	Positive charged surface: 316.415	Negative charged surface: 292.504	Volume: 347.75
Hydrophobic surface: 478.673	Hydrophilic surface: 130.246

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.