MMsINC Database Search


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MMsINC code: MMs00677770

Type: Neutral
Formula: C₁₈H₁₃BrO₄

SMILES:

Brc1ccc(cc1)C=1C(=O)c2c(OC=1C)cc(OC(=O)C)cc2

InChI:

InChI=1/C18H13BrO4/c1-10-17(12-3-5-13(19)6-4-12)18(21)15-8-7-14(23-11(2)20)9-16(15)22-10/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1057 kcal/mol

Physical Properties
Molecular Weight: 373.202 g/mol	logS: -6.00935	SlogP: 4.3807	Reactive groups: 1

Topological Properties
Globularity: 0.0408718	Sterimol/B1: 2.22996	Sterimol/B2: 2.90577	Sterimol/B3: 3.62355
Sterimol/B4: 6.58233	Sterimol/L: 18.8328

Surface and Volume Properties
Accessible surface: 574.463	Positive charged surface: 266.473	Negative charged surface: 307.99	Volume: 305.25
Hydrophobic surface: 497.798	Hydrophilic surface: 76.665

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.