MMsINC Database Search


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MMsINC code: MMs00574578

Type: Neutral
Formula: C₁₅H₈BrNO₅

SMILES:

Brc1cc2C=Cc3cc(C(O)=O)c([N+](=O)[O-])cc3Oc2cc1

InChI:

InChI=1/C15H8BrNO5/c16-10-3-4-13-8(5-10)1-2-9-6-11(15(18)19)12(17(20)21)7-14(9)22-13/h1-7H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.438 kcal/mol

Physical Properties
Molecular Weight: 362.135 g/mol	logS: -5.61939	SlogP: 4.3316	Reactive groups: 0

Topological Properties
Globularity: 0.0795911	Sterimol/B1: 3.44145	Sterimol/B2: 3.72088	Sterimol/B3: 3.83799
Sterimol/B4: 5.83247	Sterimol/L: 14.4169

Surface and Volume Properties
Accessible surface: 502.435	Positive charged surface: 199.938	Negative charged surface: 302.497	Volume: 266.75
Hydrophobic surface: 345.283	Hydrophilic surface: 157.152

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00574579
CHEMBLOCK-ZINC04727569