MMsINC Database Search


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MMsINC code: MMs03219261

Type: Neutral
Formula: C₁₈H₁₄O₅

SMILES:

O(C(=O)C)c1c2c(cc3c(c2O)c(OC(=O)C)ccc3)ccc1

InChI:

InChI=1/C18H14O5/c1-10(19)22-14-7-3-5-12-9-13-6-4-8-15(23-11(2)20)17(13)18(21)16(12)14/h3-9,21H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.51 kcal/mol

Physical Properties
Molecular Weight: 310.305 g/mol	logS: -5.48573	SlogP: 3.5492	Reactive groups: 0

Topological Properties
Globularity: 0.0807644	Sterimol/B1: 1.969	Sterimol/B2: 2.68985	Sterimol/B3: 4.35155
Sterimol/B4: 8.91192	Sterimol/L: 11.9585

Surface and Volume Properties
Accessible surface: 520.143	Positive charged surface: 273.798	Negative charged surface: 228.543	Volume: 281.875
Hydrophobic surface: 440.802	Hydrophilic surface: 79.341

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.