MMsINC Database Search


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MMsINC code: MMs00810649

Type: Neutral
Formula: C₁₆H₂₁NO₃

SMILES:

OC(=O)c1ccccc1NC(=O)CCC1CCCCC1

InChI:

InChI=1/C16H21NO3/c18-15(11-10-12-6-2-1-3-7-12)17-14-9-5-4-8-13(14)16(19)20/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4681 kcal/mol

Physical Properties
Molecular Weight: 275.348 g/mol	logS: -4.75478	SlogP: 3.6838	Reactive groups: 0

Topological Properties
Globularity: 0.0465923	Sterimol/B1: 3.32099	Sterimol/B2: 3.45859	Sterimol/B3: 3.62255
Sterimol/B4: 6.37453	Sterimol/L: 16.3877

Surface and Volume Properties
Accessible surface: 528.371	Positive charged surface: 367.934	Negative charged surface: 160.438	Volume: 273.875
Hydrophobic surface: 410.355	Hydrophilic surface: 118.016

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00810650
CHEMBRIDGE-ZINC04907476