MMsINC Database Search


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MMsINC code: MMs00584196

Type: Neutral
Formula: C₁₄H₁₀BrNO₄

SMILES:

Brc1cc(C)c(OC(=O)c2ccccc2[N+](=O)[O-])cc1

InChI:

InChI=1/C14H10BrNO4/c1-9-8-10(15)6-7-13(9)20-14(17)11-4-2-3-5-12(11)16(18)19/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2135 kcal/mol

Physical Properties
Molecular Weight: 336.141 g/mol	logS: -5.54003	SlogP: 3.88492	Reactive groups: 0

Topological Properties
Globularity: 0.0488793	Sterimol/B1: 2.20297	Sterimol/B2: 2.58307	Sterimol/B3: 3.53442
Sterimol/B4: 7.12888	Sterimol/L: 15.5569

Surface and Volume Properties
Accessible surface: 495.285	Positive charged surface: 190.458	Negative charged surface: 304.827	Volume: 260.625
Hydrophobic surface: 407.316	Hydrophilic surface: 87.969

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.