MMsINC Database Search


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MMsINC code: MMs02632253

Type: Neutral
Formula: C₁₈H₁₄O₅

SMILES:

O1C(OC(=O)C(=Cc2ccc(O)cc2)C1=O)(C)c1ccccc1

InChI:

InChI=1/C18H14O5/c1-18(13-5-3-2-4-6-13)22-16(20)15(17(21)23-18)11-12-7-9-14(19)10-8-12/h2-11,19H,1H3/b15-11-/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7602 kcal/mol

Physical Properties
Molecular Weight: 310.305 g/mol	logS: -4.62815	SlogP: 3.06	Reactive groups: 0

Topological Properties
Globularity: 0.0580491	Sterimol/B1: 2.25895	Sterimol/B2: 3.84979	Sterimol/B3: 4.89523
Sterimol/B4: 5.92584	Sterimol/L: 15.792

Surface and Volume Properties
Accessible surface: 529.414	Positive charged surface: 277.027	Negative charged surface: 252.388	Volume: 282.75
Hydrophobic surface: 384.556	Hydrophilic surface: 144.858

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.