MMsINC Database Search


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MMsINC code: MMs01602744

Type: Neutral
Formula: C₁₉H₂₀O₅

SMILES:

O1CCOc2cc(C)c(cc12)CC(=O)c1cc(CC)c(O)cc1O

InChI:

InChI=1/C19H20O5/c1-3-12-7-14(17(22)10-15(12)20)16(21)8-13-9-19-18(6-11(13)2)23-4-5-24-19/h6-7,9-10,20,22H,3-5,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7176 kcal/mol

Physical Properties
Molecular Weight: 328.364 g/mol	logS: -4.19447	SlogP: 3.16516	Reactive groups: 0

Topological Properties
Globularity: 0.0871433	Sterimol/B1: 2.51495	Sterimol/B2: 3.10012	Sterimol/B3: 5.02741
Sterimol/B4: 6.61278	Sterimol/L: 16.8988

Surface and Volume Properties
Accessible surface: 577.215	Positive charged surface: 397.852	Negative charged surface: 179.364	Volume: 310.75
Hydrophobic surface: 435.93	Hydrophilic surface: 141.285

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.