MMsINC Database Search


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MMsINC code: MMs00859007

Type: Neutral
Formula: C₁₇H₁₄BrNO₃

SMILES:

Brc1cc2n(c(C)c(c2cc1OC)C(O)=O)-c1ccccc1

InChI:

InChI=1/C17H14BrNO3/c1-10-16(17(20)21)12-8-15(22-2)13(18)9-14(12)19(10)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7949 kcal/mol

Physical Properties
Molecular Weight: 360.207 g/mol	logS: -4.81621	SlogP: 4.40822	Reactive groups: 0

Topological Properties
Globularity: 0.0682917	Sterimol/B1: 2.99604	Sterimol/B2: 3.04206	Sterimol/B3: 3.72219
Sterimol/B4: 9.13904	Sterimol/L: 14.8929

Surface and Volume Properties
Accessible surface: 550.172	Positive charged surface: 278.264	Negative charged surface: 266.372	Volume: 297.25
Hydrophobic surface: 453.331	Hydrophilic surface: 96.841

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00859008
CHEMDIV-ZINC00862747