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PUBCHEM-ZINC02524510

MMsINC code: MMs02893436

Type: Neutral
Formula: C₉H₈O₄

SMILES:

O(C)c1cccc(C=O)c1C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7181 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 180.159 g/mol	logS: -1.41077	SlogP: 1.2059	Reactive groups: 1

Topological Properties
Globularity: 0.0477591	Sterimol/B1: 2.74042	Sterimol/B2: 2.99329	Sterimol/B3: 4.25563
Sterimol/B4: 5.33968	Sterimol/L: 10.8424

Surface and Volume Properties
Accessible surface: 364.291	Positive charged surface: 226.674	Negative charged surface: 137.617	Volume: 160.625
Hydrophobic surface: 211.953	Hydrophilic surface: 152.338

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02893437
PUBCHEM-ZINC02524510