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NCID-ZINC01595542

MMsINC code: MMs02249820

Type: Neutral
Formula: C₈H₈O₄

SMILES:

Oc1c(cccc1CO)C(O)=O

InChI:

InChI=1/C8H8O4/c9-4-5-2-1-3-6(7(5)10)8(11)12/h1-3,9-10H,4H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.775 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 168.148 g/mol	logS: -0.76335	SlogP: 0.8491	Reactive groups: 0

Topological Properties
Globularity: 0.0197005	Sterimol/B1: 2.20617	Sterimol/B2: 2.54176	Sterimol/B3: 2.5636
Sterimol/B4: 5.90789	Sterimol/L: 11.5477

Surface and Volume Properties
Accessible surface: 340.384	Positive charged surface: 214.569	Negative charged surface: 125.816	Volume: 148.125
Hydrophobic surface: 157.365	Hydrophilic surface: 183.019

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02249821
NCID-ZINC01595542