MMsINC Database Search


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MMsINC code: MMs02498126

Type: Neutral
Formula: C₁₉H₂₂O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C/c1ccc(OCC)cc1

InChI:

InChI=1/C19H22O4/c1-5-23-16-10-8-14(9-11-16)6-7-15-12-17(20-2)19(22-4)18(13-15)21-3/h6-13H,5H2,1-4H3/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.152 kcal/mol

Physical Properties
Molecular Weight: 314.381 g/mol	logS: -4.78779	SlogP: 4.2815	Reactive groups: 0

Topological Properties
Globularity: 0.182999	Sterimol/B1: 2.6818	Sterimol/B2: 4.03508	Sterimol/B3: 5.82535
Sterimol/B4: 7.89857	Sterimol/L: 14.6457

Surface and Volume Properties
Accessible surface: 558.073	Positive charged surface: 426.57	Negative charged surface: 131.503	Volume: 317
Hydrophobic surface: 508.231	Hydrophilic surface: 49.842

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.