MMsINC Database Search


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MMsINC code: MMs02741988

Type: Neutral
Formula: C₁₁H₈O₄

SMILES:

OC1=C(C)C(=O)c2c(C1=O)c(O)ccc2

InChI:

InChI=1/C11H8O4/c1-5-9(13)6-3-2-4-7(12)8(6)11(15)10(5)14/h2-4,12,14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2335 kcal/mol

Physical Properties
Molecular Weight: 204.181 g/mol	logS: -1.97844	SlogP: 1.6032	Reactive groups: 1

Topological Properties
Globularity: 0.0211593	Sterimol/B1: 2.09154	Sterimol/B2: 2.50995	Sterimol/B3: 3.56275
Sterimol/B4: 5.15159	Sterimol/L: 11.0696

Surface and Volume Properties
Accessible surface: 373.987	Positive charged surface: 212.388	Negative charged surface: 161.598	Volume: 178.25
Hydrophobic surface: 222.597	Hydrophilic surface: 151.39

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

MMs02741990
PUBCHEM-ZINC00899275