MMsINC Database Search


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MMsINC code: MMs03223715

Type: Neutral
Formula: C₁₄H₁₂O₅

SMILES:

Oc1c2c(cccc2)c(O)cc1C(OCC(=O)C)=O

InChI:

InChI=1/C14H12O5/c1-8(15)7-19-14(18)11-6-12(16)9-4-2-3-5-10(9)13(11)17/h2-6,16-17H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8489 kcal/mol

Physical Properties
Molecular Weight: 260.245 g/mol	logS: -3.2593	SlogP: 1.9968	Reactive groups: 1

Topological Properties
Globularity: 0.00934699	Sterimol/B1: 2.3283	Sterimol/B2: 2.471	Sterimol/B3: 4.49401
Sterimol/B4: 4.51253	Sterimol/L: 15.7744

Surface and Volume Properties
Accessible surface: 471.931	Positive charged surface: 276.676	Negative charged surface: 184.686	Volume: 235
Hydrophobic surface: 320.14	Hydrophilic surface: 151.791

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.