MMsINC Database Search


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MMsINC code: MMs03247529

Type: Neutral
Formula: C₁₄H₁₂O₄

SMILES:

O1c2c(C=CC1=O)ccc1oc(cc12)C(O)(C)C

InChI:

InChI=1/C14H12O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-7,16H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7547 kcal/mol

Physical Properties
Molecular Weight: 244.246 g/mol	logS: -4.79469	SlogP: 2.9039	Reactive groups: 0

Topological Properties
Globularity: 0.0496533	Sterimol/B1: 2.49778	Sterimol/B2: 4.01685	Sterimol/B3: 4.14741
Sterimol/B4: 5.66603	Sterimol/L: 13.6493

Surface and Volume Properties
Accessible surface: 451.125	Positive charged surface: 259.284	Negative charged surface: 185.859	Volume: 224.875
Hydrophobic surface: 308.314	Hydrophilic surface: 142.811

Pharmacophoric Properties
Hydrogen bond donors: 1	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.