MMsINC Database Search


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MMsINC code: MMs02330333

Type: Tautomer
Formula: C₁₈H₂₇NO₂

SMILES:

O=C(\C(=C(/O)\Nc1ccccc1)\CCCC)CCCCC

InChI:

InChI=1/C18H27NO2/c1-3-5-8-14-17(20)16(13-6-4-2)18(21)19-15-11-9-7-10-12-15/h7,9-12,19,21H,3-6,8,13-14H2,1-2H3/b18-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.014 kcal/mol

Physical Properties
Molecular Weight: 289.419 g/mol	logS: -5.06595	SlogP: 5.2077	Reactive groups: 1

Topological Properties
Globularity: 0.100521	Sterimol/B1: 2.90415	Sterimol/B2: 4.14303	Sterimol/B3: 4.30797
Sterimol/B4: 8.87164	Sterimol/L: 16.0991

Surface and Volume Properties
Accessible surface: 601.542	Positive charged surface: 421.623	Negative charged surface: 179.919	Volume: 316.875
Hydrophobic surface: 493.146	Hydrophilic surface: 108.396

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1

search links for this molecule:

Parent related molecule:

MMs02330332
NCID-ZINC01700595