MMsINC Database Search


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MMsINC code: MMs02175800

Type: Neutral
Formula: C₇H₇NO₄

SMILES:

Oc1c(C)c(O)ccc1[N+](=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3747 kcal/mol

Physical Properties
Molecular Weight: 169.136 g/mol	logS: -1.61168	SlogP: 1.31442	Reactive groups: 0

Topological Properties
Globularity: 0.034765	Sterimol/B1: 2.1669	Sterimol/B2: 2.50161	Sterimol/B3: 2.65984
Sterimol/B4: 5.73126	Sterimol/L: 10.0246

Surface and Volume Properties
Accessible surface: 325.911	Positive charged surface: 164.02	Negative charged surface: 161.891	Volume: 139.375
Hydrophobic surface: 170.429	Hydrophilic surface: 155.482

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.