MMsINC Database Search


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MMsINC code: MMs03148063

Type: Neutral
Formula: C₂₀H₂₂O₅

SMILES:

O(CC)c1cc(ccc1OC)\C=C\C(=O)c1ccc(OCC)cc1O

InChI:

InChI=1/C20H22O5/c1-4-24-15-8-9-16(18(22)13-15)17(21)10-6-14-7-11-19(23-3)20(12-14)25-5-2/h6-13,22H,4-5H2,1-3H3/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.764 kcal/mol

Physical Properties
Molecular Weight: 342.391 g/mol	logS: -4.40712	SlogP: 4.0943	Reactive groups: 1

Topological Properties
Globularity: 0.00689435	Sterimol/B1: 2.40119	Sterimol/B2: 2.45435	Sterimol/B3: 4.59527
Sterimol/B4: 6.94123	Sterimol/L: 19.8942

Surface and Volume Properties
Accessible surface: 647.776	Positive charged surface: 436.632	Negative charged surface: 211.144	Volume: 337.25
Hydrophobic surface: 508.029	Hydrophilic surface: 139.747

Pharmacophoric Properties
Hydrogen bond donors: 1	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.