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MMsINC code: MMs02274398

Type: Neutral
Formula: C₁₂H₁₀O₄

SMILES:

O1c2c(cc(cc2)C)C(=CC1=O)CC(O)=O

InChI:

InChI=1/C12H10O4/c1-7-2-3-10-9(4-7)8(5-11(13)14)6-12(15)16-10/h2-4,6H,5H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6189 kcal/mol

Physical Properties
Molecular Weight: 218.208 g/mol	logS: -3.13227	SlogP: 1.77212	Reactive groups: 0

Topological Properties
Globularity: 0.0817242	Sterimol/B1: 2.64561	Sterimol/B2: 3.01776	Sterimol/B3: 3.54947
Sterimol/B4: 7.16088	Sterimol/L: 10.1789

Surface and Volume Properties
Accessible surface: 403.4	Positive charged surface: 224.858	Negative charged surface: 178.542	Volume: 195.5
Hydrophobic surface: 248.543	Hydrophilic surface: 154.857

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02274399
NCID-ZINC01628624