MMsINC Database Search


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MMsINC code: MMs00584869

Type: Neutral
Formula: C₁₁H₈O₄

SMILES:

O1c2cc(O)ccc2C=C(C(=O)C)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6005 kcal/mol

Physical Properties
Molecular Weight: 204.181 g/mol	logS: -2.75735	SlogP: 1.2836	Reactive groups: 1

Topological Properties
Globularity: 0.015439	Sterimol/B1: 2.40451	Sterimol/B2: 2.43702	Sterimol/B3: 3.47868
Sterimol/B4: 4.36657	Sterimol/L: 12.9409

Surface and Volume Properties
Accessible surface: 379.346	Positive charged surface: 205.897	Negative charged surface: 173.449	Volume: 180.75
Hydrophobic surface: 238.201	Hydrophilic surface: 141.145

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.