MMsINC Database Search


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MMsINC code: MMs00004967

Type: Neutral
Formula: C₈H₅NO₃

SMILES:

O1C(=O)c2c(NC1=O)cccc2

InChI:

InChI=1/C8H5NO3/c10-7-5-3-1-2-4-6(5)9-8(11)12-7/h1-4H,(H,9,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7258 kcal/mol

Physical Properties
Molecular Weight: 163.132 g/mol	logS: -2.49371	SlogP: 1.3889	Reactive groups: 0

Topological Properties
Globularity: 0.00662535	Sterimol/B1: 2.18693	Sterimol/B2: 2.19171	Sterimol/B3: 4.01661
Sterimol/B4: 4.48988	Sterimol/L: 10.2411

Surface and Volume Properties
Accessible surface: 315.469	Positive charged surface: 154.441	Negative charged surface: 161.028	Volume: 137.375
Hydrophobic surface: 167.843	Hydrophilic surface: 147.626

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.