MMsINC Database Search


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MMsINC code: MMs02211987

Type: Neutral
Formula: C₁₅H₁₀BrNO₄

SMILES:

Brc1ccc(cc1)C(=O)\C=C\c1cc([N+](=O)[O-])ccc1O

InChI:

InChI=1/C15H10BrNO4/c16-12-4-1-10(2-5-12)14(18)7-3-11-9-13(17(20)21)6-8-15(11)19/h1-9,19H/b7-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1493 kcal/mol

Physical Properties
Molecular Weight: 348.152 g/mol	logS: -5.48218	SlogP: 3.959	Reactive groups: 1

Topological Properties
Globularity: 0.0015104	Sterimol/B1: 2.15993	Sterimol/B2: 2.26832	Sterimol/B3: 3.40621
Sterimol/B4: 6.44637	Sterimol/L: 15.9484

Surface and Volume Properties
Accessible surface: 528.849	Positive charged surface: 182.092	Negative charged surface: 346.757	Volume: 272.25
Hydrophobic surface: 367.121	Hydrophilic surface: 161.728

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.