MMsINC Database Search


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MMsINC code: MMs02249825

Type: Neutral
Formula: C₁₀H₈O₄

SMILES:

O1Cc2c(C1=O)c(OC(=O)C)ccc2

InChI:

InChI=1/C10H8O4/c1-6(11)14-8-4-2-3-7-5-13-10(12)9(7)8/h2-4H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0856 kcal/mol

Physical Properties
Molecular Weight: 192.17 g/mol	logS: -2.24253	SlogP: 1.5487	Reactive groups: 0

Topological Properties
Globularity: 0.050407	Sterimol/B1: 2.62927	Sterimol/B2: 3.09201	Sterimol/B3: 4.05577
Sterimol/B4: 4.94968	Sterimol/L: 10.8398

Surface and Volume Properties
Accessible surface: 371.859	Positive charged surface: 216.063	Negative charged surface: 155.796	Volume: 169.375
Hydrophobic surface: 257.1	Hydrophilic surface: 114.759

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.