MMsINC Database Search


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MMsINC code: MMs02688827

Type: Neutral
Formula: C₂₀H₂₀O₅

SMILES:

O1C(C(C(OC)=O)C(C1C(OC)=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H20O5/c1-23-19(21)16-15(13-9-5-3-6-10-13)18(20(22)24-2)25-17(16)14-11-7-4-8-12-14/h3-12,15-18H,1-2H3/t15-,16-,17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.909 kcal/mol

Physical Properties
Molecular Weight: 340.375 g/mol	logS: -3.92667	SlogP: 2.968	Reactive groups: 0

Topological Properties
Globularity: 0.119127	Sterimol/B1: 2.48375	Sterimol/B2: 3.52244	Sterimol/B3: 4.46599
Sterimol/B4: 7.12648	Sterimol/L: 14.5706

Surface and Volume Properties
Accessible surface: 538.434	Positive charged surface: 367.701	Negative charged surface: 170.733	Volume: 320.125
Hydrophobic surface: 470.427	Hydrophilic surface: 68.007

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.