MMsINC Database Search


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MMsINC code: MMs02091778

Type: Neutral
Formula: C₁₉H₂₀O₄

SMILES:

O(C)c1cc(OC)cc(OC)c1C(=O)\C=C\c1ccc(cc1)C

InChI:

InChI=1/C19H20O4/c1-13-5-7-14(8-6-13)9-10-16(20)19-17(22-3)11-15(21-2)12-18(19)23-4/h5-12H,1-4H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.802 kcal/mol

Physical Properties
Molecular Weight: 312.365 g/mol	logS: -4.58857	SlogP: 3.91692	Reactive groups: 1

Topological Properties
Globularity: 0.0935903	Sterimol/B1: 2.47533	Sterimol/B2: 5.24757	Sterimol/B3: 5.99423
Sterimol/B4: 6.53871	Sterimol/L: 17.6344

Surface and Volume Properties
Accessible surface: 597.488	Positive charged surface: 421.615	Negative charged surface: 175.872	Volume: 314.375
Hydrophobic surface: 549.201	Hydrophilic surface: 48.287

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.