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ACROSORGANICS-ZINC00105344

MMsINC code: MMs00004010

Type: Neutral
Formula: C₇H₅NO₄

SMILES:

OC(=O)c1ccncc1C(O)=O

InChI:

InChI=1/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3873 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 167.12 g/mol	logS: -0.06554	SlogP: 0.478	Reactive groups: 0

Topological Properties
Globularity: 0.0327355	Sterimol/B1: 2.535	Sterimol/B2: 2.68229	Sterimol/B3: 3.91943
Sterimol/B4: 5.18556	Sterimol/L: 9.41098

Surface and Volume Properties
Accessible surface: 318.554	Positive charged surface: 207.594	Negative charged surface: 110.96	Volume: 136
Hydrophobic surface: 132.607	Hydrophilic surface: 185.947

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00004011
ACROSORGANICS-ZINC00105344