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ACROSORGANICS-ZINC00402986

MMsINC code: MMs00007575

Type: Neutral
Formula: C₈H₈O₄

SMILES:

O(C)c1ccc(cc1O)C(O)=O

InChI:

InChI=1/C8H8O4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6625 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 168.148 g/mol	logS: -1.04271	SlogP: 1.099	Reactive groups: 0

Topological Properties
Globularity: 0.0168971	Sterimol/B1: 2.33413	Sterimol/B2: 2.41145	Sterimol/B3: 2.87427
Sterimol/B4: 5.17644	Sterimol/L: 11.7065

Surface and Volume Properties
Accessible surface: 349.964	Positive charged surface: 231.93	Negative charged surface: 118.035	Volume: 150.375
Hydrophobic surface: 196.319	Hydrophilic surface: 153.645

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00007576
ACROSORGANICS-ZINC00402986