MMsINC Database Search


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MMsINC code: MMs02574827

Type: Neutral
Formula: C₂₀H₁₈O₅

SMILES:

O1c2c(cccc2)C(=O)C(OCC(OCCC)=O)=C1c1ccccc1

InChI:

InChI=1/C20H18O5/c1-2-12-23-17(21)13-24-20-18(22)15-10-6-7-11-16(15)25-19(20)14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2941 kcal/mol

Physical Properties
Molecular Weight: 338.359 g/mol	logS: -5.57205	SlogP: 3.6003	Reactive groups: 1

Topological Properties
Globularity: 0.050155	Sterimol/B1: 3.0241	Sterimol/B2: 3.83976	Sterimol/B3: 3.87517
Sterimol/B4: 7.96779	Sterimol/L: 18.0584

Surface and Volume Properties
Accessible surface: 613.252	Positive charged surface: 378.143	Negative charged surface: 235.109	Volume: 323.875
Hydrophobic surface: 515.262	Hydrophilic surface: 97.99

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.