MMsINC Database Search


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MMsINC code: MMs02247004

Type: Neutral
Formula: C₇H₅NO₃

SMILES:

O1Cc2c(cc[n+]([O-])c2)C1=O

InChI:

InChI=1/C7H5NO3/c9-7-6-1-2-8(10)3-5(6)4-11-7/h1-3H,4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.152 kcal/mol

Physical Properties
Molecular Weight: 151.121 g/mol	logS: -0.96416	SlogP: 0.2568	Reactive groups: 0

Topological Properties
Globularity: 0.0284381	Sterimol/B1: 2.37729	Sterimol/B2: 2.37981	Sterimol/B3: 2.77258
Sterimol/B4: 5.29951	Sterimol/L: 9.34012

Surface and Volume Properties
Accessible surface: 304.957	Positive charged surface: 147.061	Negative charged surface: 157.896	Volume: 127.25
Hydrophobic surface: 172.601	Hydrophilic surface: 132.356

Pharmacophoric Properties
Hydrogen bond donors: 0	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.