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MMsINC code: MMs02289785

Type: Tautomer
Formula: C₁₉H₂₆O₃

SMILES:

O=C(C/C(=C(\O)/C(C)(C)C)/C(=O)C(C)(C)C)c1ccccc1

InChI:

InChI=1/C19H26O3/c1-18(2,3)16(21)14(17(22)19(4,5)6)12-15(20)13-10-8-7-9-11-13/h7-11,21H,12H2,1-6H3/b16-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.77 kcal/mol

Physical Properties
Molecular Weight: 302.414 g/mol	logS: -3.31789	SlogP: 4.7328	Reactive groups: 1

Topological Properties
Globularity: 0.177882	Sterimol/B1: 2.32044	Sterimol/B2: 3.78548	Sterimol/B3: 5.44279
Sterimol/B4: 7.29833	Sterimol/L: 14.0359

Surface and Volume Properties
Accessible surface: 536.524	Positive charged surface: 320.365	Negative charged surface: 216.16	Volume: 316.75
Hydrophobic surface: 390.765	Hydrophilic surface: 145.759

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02289784
NCID-ZINC01649956