MMsINC Database Search


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MMsINC code: MMs02364200

Type: Neutral
Formula: C₂₀H₁₆O₆

SMILES:

O1c2c(cccc2)C(O)=C(C(CC(=O)C)c2cc3OCOc3cc2)C1=O

InChI:

InChI=1/C20H16O6/c1-11(21)8-14(12-6-7-16-17(9-12)25-10-24-16)18-19(22)13-4-2-3-5-15(13)26-20(18)23/h2-7,9,14,22H,8,10H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.548 kcal/mol

Physical Properties
Molecular Weight: 352.342 g/mol	logS: -4.33433	SlogP: 3.3663	Reactive groups: 1

Topological Properties
Globularity: 0.140232	Sterimol/B1: 2.3233	Sterimol/B2: 4.21458	Sterimol/B3: 4.39171
Sterimol/B4: 9.05991	Sterimol/L: 15.3604

Surface and Volume Properties
Accessible surface: 558.368	Positive charged surface: 340.13	Negative charged surface: 218.239	Volume: 314
Hydrophobic surface: 420.209	Hydrophilic surface: 138.159

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.