MMsINC Database Search


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MMsINC code: MMs02656795

Type: Neutral
Formula: C₇H₈NO₄+

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)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6361 kcal/mol

Physical Properties
Molecular Weight: 170.144 g/mol	logS: -0.07429	SlogP: -0.8071	Reactive groups: 0

Topological Properties
Globularity: 0.0155335	Sterimol/B1: 2.31681	Sterimol/B2: 2.42881	Sterimol/B3: 3.43828
Sterimol/B4: 4.87216	Sterimol/L: 12.0398

Surface and Volume Properties
Accessible surface: 354.5	Positive charged surface: 217.131	Negative charged surface: 137.369	Volume: 147.125
Hydrophobic surface: 172.176	Hydrophilic surface: 182.324

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02656796
PUBCHEM-ZINC00331590