MMsINC Database Search


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MMsINC code: MMs02305345

Type: Neutral
Formula: C₁₄H₁₀BrNO₄

SMILES:

BrCc1ccc(cc1)C(Oc1ccc([N+](=O)[O-])cc1)=O

InChI:

InChI=1/C14H10BrNO4/c15-9-10-1-3-11(4-2-10)14(17)20-13-7-5-12(6-8-13)16(18)19/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8984 kcal/mol

Physical Properties
Molecular Weight: 336.141 g/mol	logS: -5.35626	SlogP: 3.9753	Reactive groups: 1

Topological Properties
Globularity: 0.0449013	Sterimol/B1: 2.40611	Sterimol/B2: 2.73876	Sterimol/B3: 3.78556
Sterimol/B4: 4.52585	Sterimol/L: 17.2396

Surface and Volume Properties
Accessible surface: 518.62	Positive charged surface: 208.373	Negative charged surface: 310.247	Volume: 261.625
Hydrophobic surface: 307.256	Hydrophilic surface: 211.364

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.