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PUBCHEM-ZINC00331590

MMsINC code: MMs02656796

Type: Ionized
Formula: C₇H₇NO₄

SMILES:

Oc1[n+](OCC(=O)[O-])cccc1

InChI:

InChI=1/C7H7NO4/c9-6-3-1-2-4-8(6)12-5-7(10)11/h1-4H,5H2,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.92268 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 169.136 g/mol	logS: -0.33474	SlogP: -2.1418	Reactive groups: 0

Topological Properties
Globularity: 0.0523113	Sterimol/B1: 2.51401	Sterimol/B2: 3.09359	Sterimol/B3: 3.73594
Sterimol/B4: 3.95592	Sterimol/L: 10.9872

Surface and Volume Properties
Accessible surface: 327.212	Positive charged surface: 178.792	Negative charged surface: 148.42	Volume: 142.875
Hydrophobic surface: 195.97	Hydrophilic surface: 131.242

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 1
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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Parent related molecule:

MMs02656795
PUBCHEM-ZINC00331590