MMsINC Database Search


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MMsINC code: MMs00693531

Type: Neutral
Formula: C₁₈H₁₅BrO₅

SMILES:

Brc1cc2oc(-c3ccc(OC)cc3)c(c2cc1O)C(OCC)=O

InChI:

InChI=1/C18H15BrO5/c1-3-23-18(21)16-12-8-14(20)13(19)9-15(12)24-17(16)10-4-6-11(22-2)7-5-10/h4-9,20H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4751 kcal/mol

Physical Properties
Molecular Weight: 391.217 g/mol	logS: -6.71315	SlogP: 4.7532	Reactive groups: 0

Topological Properties
Globularity: 0.0358355	Sterimol/B1: 2.17313	Sterimol/B2: 2.43032	Sterimol/B3: 4.65582
Sterimol/B4: 9.48254	Sterimol/L: 17.295

Surface and Volume Properties
Accessible surface: 594.772	Positive charged surface: 327.445	Negative charged surface: 261.91	Volume: 320
Hydrophobic surface: 482.275	Hydrophilic surface: 112.497

Pharmacophoric Properties
Hydrogen bond donors: 1	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.