MMsINC Database Search


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MMsINC code: MMs03471640

Type: Neutral
Formula: C₁₆H₁₃BrO₄

SMILES:

Brc1cc(ccc1)-c1oc(cc1)\C=C(/C(=O)C)\C(OC)=O

InChI:

InChI=1/C16H13BrO4/c1-10(18)14(16(19)20-2)9-13-6-7-15(21-13)11-4-3-5-12(17)8-11/h3-9H,1-2H3/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1734 kcal/mol

Physical Properties
Molecular Weight: 349.18 g/mol	logS: -5.85787	SlogP: 3.8545	Reactive groups: 1

Topological Properties
Globularity: 0.0547317	Sterimol/B1: 2.5443	Sterimol/B2: 4.10985	Sterimol/B3: 4.61452
Sterimol/B4: 5.67818	Sterimol/L: 16.3115

Surface and Volume Properties
Accessible surface: 541.253	Positive charged surface: 277.733	Negative charged surface: 263.52	Volume: 284.125
Hydrophobic surface: 482.4	Hydrophilic surface: 58.853

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.