MMsINC Database Search


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MMsINC code: MMs00834480

Type: Neutral
Formula: C₂₀H₂₂O₅

SMILES:

O1CCCOc2c1cc(cc2)CC(=O)c1cc(CCC)c(O)cc1O

InChI:

InChI=1/C20H22O5/c1-2-4-14-11-15(18(23)12-16(14)21)17(22)9-13-5-6-19-20(10-13)25-8-3-7-24-19/h5-6,10-12,21,23H,2-4,7-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.203 kcal/mol

Physical Properties
Molecular Weight: 342.391 g/mol	logS: -4.43754	SlogP: 3.63694	Reactive groups: 0

Topological Properties
Globularity: 0.0570646	Sterimol/B1: 2.27414	Sterimol/B2: 4.30876	Sterimol/B3: 4.38247
Sterimol/B4: 8.08819	Sterimol/L: 17.7058

Surface and Volume Properties
Accessible surface: 607.83	Positive charged surface: 432.688	Negative charged surface: 175.142	Volume: 328.75
Hydrophobic surface: 463.54	Hydrophilic surface: 144.29

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.