MMsINC Database Search


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MMsINC code: MMs03941310

Type: Neutral
Formula: C₁₇H₁₄BrNO₄

SMILES:

Brc1cc(ccc1)C(=O)N\C(=C\c1ccc(OC)cc1)\C(O)=O

InChI:

InChI=1/C17H14BrNO4/c1-23-14-7-5-11(6-8-14)9-15(17(21)22)19-16(20)12-3-2-4-13(18)10-12/h2-10H,1H3,(H,19,20)(H,21,22)/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.631 kcal/mol

Physical Properties
Molecular Weight: 376.206 g/mol	logS: -5.00689	SlogP: 3.3132	Reactive groups: 0

Topological Properties
Globularity: 0.0235057	Sterimol/B1: 2.51068	Sterimol/B2: 2.92924	Sterimol/B3: 4.17029
Sterimol/B4: 5.97951	Sterimol/L: 18.286

Surface and Volume Properties
Accessible surface: 580.208	Positive charged surface: 291.665	Negative charged surface: 288.543	Volume: 305.75
Hydrophobic surface: 467.142	Hydrophilic surface: 113.066

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03941311
SPECS-ZINC04652688