MMsINC Database Search


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MMsINC code: MMs01712527

Type: Neutral
Formula: C₂₁H₂₀O₅

SMILES:

O1c2c(ccc(c2)C)C(=CC1=O)COC(=O)COc1cc(C)c(cc1)C

InChI:

InChI=1/C21H20O5/c1-13-4-7-18-16(10-20(22)26-19(18)8-13)11-25-21(23)12-24-17-6-5-14(2)15(3)9-17/h4-10H,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.149 kcal/mol

Physical Properties
Molecular Weight: 352.386 g/mol	logS: -6.45524	SlogP: 3.53646	Reactive groups: 1

Topological Properties
Globularity: 0.0052129	Sterimol/B1: 2.3747	Sterimol/B2: 2.51195	Sterimol/B3: 3.18898
Sterimol/B4: 6.85199	Sterimol/L: 20.9202

Surface and Volume Properties
Accessible surface: 645.285	Positive charged surface: 369.444	Negative charged surface: 275.841	Volume: 339.25
Hydrophobic surface: 529.234	Hydrophilic surface: 116.051

Pharmacophoric Properties
Hydrogen bond donors: 0	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.