MMsINC Database Search


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MMsINC code: MMs00909922

Type: Neutral
Formula: C₂₀H₁₄BrNO₂

SMILES:

Brc1ccc(cc1)C(=O)NC1c2c(Oc3c1cccc3)cccc2

InChI:

InChI=1/C20H14BrNO2/c21-14-11-9-13(10-12-14)20(23)22-19-15-5-1-3-7-17(15)24-18-8-4-2-6-16(18)19/h1-12,19H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0775 kcal/mol

Physical Properties
Molecular Weight: 380.241 g/mol	logS: -6.70615	SlogP: 5.1697	Reactive groups: 0

Topological Properties
Globularity: 0.0772178	Sterimol/B1: 2.50871	Sterimol/B2: 3.39194	Sterimol/B3: 3.87197
Sterimol/B4: 9.63523	Sterimol/L: 15.7445

Surface and Volume Properties
Accessible surface: 572.375	Positive charged surface: 251.759	Negative charged surface: 320.616	Volume: 320
Hydrophobic surface: 547.307	Hydrophilic surface: 25.068

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.