MMsINC Database Search


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MMsINC code: MMs00905205

Type: Neutral
Formula: C₁₆H₁₀BrNO₃

SMILES:

Brc1ccc(cc1)C(=O)CN1c2c(cccc2)C(=O)C1=O

InChI:

InChI=1/C16H10BrNO3/c17-11-7-5-10(6-8-11)14(19)9-18-13-4-2-1-3-12(13)15(20)16(18)21/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7045 kcal/mol

Physical Properties
Molecular Weight: 344.164 g/mol	logS: -5.12437	SlogP: 2.8613	Reactive groups: 0

Topological Properties
Globularity: 0.0881454	Sterimol/B1: 3.15905	Sterimol/B2: 3.70135	Sterimol/B3: 3.75014
Sterimol/B4: 6.5235	Sterimol/L: 16.0993

Surface and Volume Properties
Accessible surface: 520.878	Positive charged surface: 206.316	Negative charged surface: 314.562	Volume: 273.125
Hydrophobic surface: 400.656	Hydrophilic surface: 120.222

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.