MMsINC Database Search


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MMsINC code: MMs02240182

Type: Neutral
Formula: C₇H₇NO₄

SMILES:

Oc1c([N+](=O)[O-])cc(cc1O)C

InChI:

InChI=1/C7H7NO4/c1-4-2-5(8(11)12)7(10)6(9)3-4/h2-3,9-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5061 kcal/mol

Physical Properties
Molecular Weight: 169.136 g/mol	logS: -1.92513	SlogP: 1.31442	Reactive groups: 0

Topological Properties
Globularity: 0.0313263	Sterimol/B1: 2.0729	Sterimol/B2: 2.48691	Sterimol/B3: 4.5473
Sterimol/B4: 4.94009	Sterimol/L: 9.717

Surface and Volume Properties
Accessible surface: 332.894	Positive charged surface: 168.558	Negative charged surface: 164.336	Volume: 140.5
Hydrophobic surface: 168.097	Hydrophilic surface: 164.797

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: no related molecules available.