MMsINC Database Search


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MMsINC code: MMs02497231

Type: Neutral
Formula: C₁₉H₂₂O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C/c1cc(OC)c(OC)cc1

InChI:

InChI=1/C19H22O5/c1-20-15-9-8-13(10-16(15)21-2)6-7-14-11-17(22-3)19(24-5)18(12-14)23-4/h6-12H,1-5H3/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.195 kcal/mol

Physical Properties
Molecular Weight: 330.38 g/mol	logS: -4.51096	SlogP: 3.9	Reactive groups: 0

Topological Properties
Globularity: 0.199333	Sterimol/B1: 2.37409	Sterimol/B2: 2.43855	Sterimol/B3: 6.42003
Sterimol/B4: 7.94968	Sterimol/L: 15.2234

Surface and Volume Properties
Accessible surface: 574.779	Positive charged surface: 477.354	Negative charged surface: 97.4243	Volume: 323.625
Hydrophobic surface: 539.662	Hydrophilic surface: 35.117

Pharmacophoric Properties
Hydrogen bond donors: 0	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.