MMsINC Database Search


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MMsINC code: MMs00093537

Type: Neutral
Formula: C₁₆H₁₉NO₃

SMILES:

OC(=O)CCCC(=O)N1CCC(=CC1)c1ccccc1

InChI:

InChI=1/C16H19NO3/c18-15(7-4-8-16(19)20)17-11-9-14(10-12-17)13-5-2-1-3-6-13/h1-3,5-6,9H,4,7-8,10-12H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8319 kcal/mol

Physical Properties
Molecular Weight: 273.332 g/mol	logS: -1.93264	SlogP: 2.5572	Reactive groups: 0

Topological Properties
Globularity: 0.074857	Sterimol/B1: 2.62827	Sterimol/B2: 3.30336	Sterimol/B3: 3.6814
Sterimol/B4: 5.66504	Sterimol/L: 17.9452

Surface and Volume Properties
Accessible surface: 535.692	Positive charged surface: 357.157	Negative charged surface: 178.535	Volume: 272.75
Hydrophobic surface: 391.207	Hydrophilic surface: 144.485

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules

MMs00093538
ASINEX-ZINC00215307