MMsINC Database Search


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MMsINC code: MMs01712609

Type: Neutral
Formula: C₂₀H₁₈O₅

SMILES:

O1c2c(ccc(C)c2C)C(=CC1=O)COC(=O)c1cccc(C)c1O

InChI:

InChI=1/C20H18O5/c1-11-7-8-15-14(9-17(21)25-19(15)13(11)3)10-24-20(23)16-6-4-5-12(2)18(16)22/h4-9,22H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4337 kcal/mol

Physical Properties
Molecular Weight: 338.359 g/mol	logS: -5.38957	SlogP: 3.47686	Reactive groups: 0

Topological Properties
Globularity: 0.00695569	Sterimol/B1: 2.40069	Sterimol/B2: 2.55085	Sterimol/B3: 3.44458
Sterimol/B4: 6.49088	Sterimol/L: 18.3628

Surface and Volume Properties
Accessible surface: 586.38	Positive charged surface: 337.213	Negative charged surface: 249.167	Volume: 319.75
Hydrophobic surface: 457.036	Hydrophilic surface: 129.344

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.