MMsINC Database Search


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MMsINC code: MMs02499490

Type: Neutral
Formula: C₁₉H₂₂O₃

SMILES:

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

InChI:

InChI=1/C19H22O3/c1-5-14-6-8-15(9-7-14)10-11-16-12-17(20-2)19(22-4)18(13-16)21-3/h6-13H,5H2,1-4H3/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.643 kcal/mol

Physical Properties
Molecular Weight: 298.382 g/mol	logS: -5.39934	SlogP: 4.44517	Reactive groups: 0

Topological Properties
Globularity: 0.192603	Sterimol/B1: 2.28437	Sterimol/B2: 4.86954	Sterimol/B3: 5.59494
Sterimol/B4: 6.12745	Sterimol/L: 14.2154

Surface and Volume Properties
Accessible surface: 549.643	Positive charged surface: 429.926	Negative charged surface: 119.718	Volume: 310.625
Hydrophobic surface: 507.761	Hydrophilic surface: 41.882

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.