MMsINC Database Search


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MMsINC code: MMs02330342

Type: Neutral
Formula: C₁₆H₂₃NO₂

SMILES:

O=C(C(CCC)C(=O)Nc1ccccc1)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/h6-8,10-11,14H,3-5,9,12H2,1-2H3,(H,17,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4291 kcal/mol

Physical Properties
Molecular Weight: 261.365 g/mol	logS: -4.27202	SlogP: 3.8007	Reactive groups: 1

Topological Properties
Globularity: 0.042631	Sterimol/B1: 2.74931	Sterimol/B2: 3.11581	Sterimol/B3: 3.32585
Sterimol/B4: 9.01498	Sterimol/L: 15.9177

Surface and Volume Properties
Accessible surface: 556.255	Positive charged surface: 373.894	Negative charged surface: 182.362	Volume: 281.75
Hydrophobic surface: 460.962	Hydrophilic surface: 95.293

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02330346 NCID-ZINC01700601	MMs02330343 NCID-ZINC01700601	MMs02330344 NCID-ZINC01700601
MMs02330345 NCID-ZINC01700601