MMsINC Database Search


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MMsINC code: MMs01383108

Type: Neutral
Formula: C₂₀H₂₂O₅

SMILES:

O(C)c1cccc(OC)c1C(OCC(=O)c1cc(C)c(cc1C)C)=O

InChI:

InChI=1/C20H22O5/c1-12-9-14(3)15(10-13(12)2)16(21)11-25-20(22)19-17(23-4)7-6-8-18(19)24-5/h6-10H,11H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.002 kcal/mol

Physical Properties
Molecular Weight: 342.391 g/mol	logS: -5.38838	SlogP: 3.66876	Reactive groups: 0

Topological Properties
Globularity: 0.105758	Sterimol/B1: 4.23872	Sterimol/B2: 5.11614	Sterimol/B3: 5.82199
Sterimol/B4: 5.94305	Sterimol/L: 17.558

Surface and Volume Properties
Accessible surface: 638.824	Positive charged surface: 434.791	Negative charged surface: 204.033	Volume: 334.375
Hydrophobic surface: 568.427	Hydrophilic surface: 70.397

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.