MMsINC Database Search


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MMsINC code: MMs03133339

Type: Tautomer
Formula: C₁₉H₂₆O₂

SMILES:

O=C/1CCCCCCCCCC\C\1=C(\O)/c1ccccc1

InChI:

InChI=1/C19H26O2/c20-18-15-11-6-4-2-1-3-5-10-14-17(18)19(21)16-12-8-7-9-13-16/h7-9,12-13,21H,1-6,10-11,14-15H2/b19-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.742 kcal/mol

Physical Properties
Molecular Weight: 286.415 g/mol	logS: -5.60027	SlogP: 5.4394	Reactive groups: 1

Topological Properties
Globularity: 0.262205	Sterimol/B1: 2.94657	Sterimol/B2: 4.70319	Sterimol/B3: 5.17167
Sterimol/B4: 5.39478	Sterimol/L: 12.9768

Surface and Volume Properties
Accessible surface: 488.146	Positive charged surface: 347.033	Negative charged surface: 141.114	Volume: 305.875
Hydrophobic surface: 438.724	Hydrophilic surface: 49.422

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: 1	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs03133336
PUBCHEM-ZINC04552346