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ACROSORGANICS-ZINC00391887

MMsINC code: MMs00007339

Type: Ionized
Formula: C₉H₇O₄-

SMILES:

O(C(=O)c1ccccc1C(=O)[O-])C

InChI:

InChI=1/C9H8O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0425 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 179.151 g/mol	logS: -1.99646	SlogP: -0.1633	Reactive groups: 0

Topological Properties
Globularity: 0.0556443	Sterimol/B1: 2.44743	Sterimol/B2: 3.80361	Sterimol/B3: 3.80629
Sterimol/B4: 5.40374	Sterimol/L: 10.7884

Surface and Volume Properties
Accessible surface: 355.296	Positive charged surface: 188.522	Negative charged surface: 166.774	Volume: 159.75
Hydrophobic surface: 244.271	Hydrophilic surface: 111.025

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00007338
ACROSORGANICS-ZINC00391887