MMsINC Database Search


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MMsINC code: MMs02468685

Type: Tautomer
Formula: C₁₈H₂₆O₂

SMILES:

O=C(/C(=C(\O)/C(C)(C)C)/Cc1ccccc1)C(C)(C)C

InChI:

InChI=1/C18H26O2/c1-17(2,3)15(19)14(16(20)18(4,5)6)12-13-10-8-7-9-11-13/h7-11,19H,12H2,1-6H3/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.607 kcal/mol

Physical Properties
Molecular Weight: 274.404 g/mol	logS: -3.16609	SlogP: 4.70247	Reactive groups: 1

Topological Properties
Globularity: 0.224458	Sterimol/B1: 2.05252	Sterimol/B2: 3.22803	Sterimol/B3: 5.40443
Sterimol/B4: 7.6673	Sterimol/L: 12.3787

Surface and Volume Properties
Accessible surface: 489.242	Positive charged surface: 302.661	Negative charged surface: 186.581	Volume: 296.375
Hydrophobic surface: 372.879	Hydrophilic surface: 116.363

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02468684
NCID-ZINC05500921