MMsINC Database Search


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MMsINC code: MMs02575753

Type: Neutral
Formula: C₁₈H₁₃BrO₅

SMILES:

Brc1cc(ccc1OC)C=1Oc2c(cccc2)C(=O)C=1OC(=O)C

InChI:

InChI=1/C18H13BrO5/c1-10(20)23-18-16(21)12-5-3-4-6-14(12)24-17(18)11-7-8-15(22-2)13(19)9-11/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5518 kcal/mol

Physical Properties
Molecular Weight: 389.201 g/mol	logS: -6.07881	SlogP: 3.9647	Reactive groups: 1

Topological Properties
Globularity: 0.0645088	Sterimol/B1: 2.35159	Sterimol/B2: 2.85191	Sterimol/B3: 5.57288
Sterimol/B4: 8.70159	Sterimol/L: 16.1587

Surface and Volume Properties
Accessible surface: 573.595	Positive charged surface: 299.311	Negative charged surface: 274.284	Volume: 314.375
Hydrophobic surface: 505.542	Hydrophilic surface: 68.053

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.