MMsINC Database Search


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MMsINC code: MMs01246744

Type: Neutral
Formula: C₁₉H₂₀O₄

SMILES:

O(C)c1cc(ccc1OC)\C=C\C(OCc1ccc(cc1)C)=O

InChI:

InChI=1/C19H20O4/c1-14-4-6-16(7-5-14)13-23-19(20)11-9-15-8-10-17(21-2)18(12-15)22-3/h4-12H,13H2,1-3H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0535 kcal/mol

Physical Properties
Molecular Weight: 312.365 g/mol	logS: -4.61501	SlogP: 4.03522	Reactive groups: 0

Topological Properties
Globularity: 0.0261459	Sterimol/B1: 3.61741	Sterimol/B2: 3.61828	Sterimol/B3: 3.70932
Sterimol/B4: 5.93096	Sterimol/L: 19.2887

Surface and Volume Properties
Accessible surface: 620.276	Positive charged surface: 407.121	Negative charged surface: 213.156	Volume: 314
Hydrophobic surface: 555.413	Hydrophilic surface: 64.863

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.