MMsINC Database Search


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MMsINC code: MMs02330345

Type: Tautomer
Formula: C₁₆H₂₃NO₂

SMILES:

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

InChI:

InChI=1/C16H23NO2/c1-3-5-12-15(18)14(9-4-2)16(19)17-13-10-7-6-8-11-13/h6-8,10-11,17,19H,3-5,9,12H2,1-2H3/b16-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5069 kcal/mol

Physical Properties
Molecular Weight: 261.365 g/mol	logS: -4.03551	SlogP: 4.4275	Reactive groups: 1

Topological Properties
Globularity: 0.0529672	Sterimol/B1: 2.84588	Sterimol/B2: 3.28291	Sterimol/B3: 3.68935
Sterimol/B4: 7.64333	Sterimol/L: 16.5393

Surface and Volume Properties
Accessible surface: 549.546	Positive charged surface: 366.031	Negative charged surface: 183.515	Volume: 281.5
Hydrophobic surface: 435.799	Hydrophilic surface: 113.747

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02330342
NCID-ZINC01700601