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MMsINC code: MMs01228556

Type: Neutral
Formula: C₁₆H₁₉NO₄

SMILES:

OC(=O)C1CCCCC1C(=O)Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C16H19NO4/c1-10(18)11-6-8-12(9-7-11)17-15(19)13-4-2-3-5-14(13)16(20)21/h6-9,13-14H,2-5H2,1H3,(H,17,19)(H,20,21)/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0693 kcal/mol

Physical Properties
Molecular Weight: 289.331 g/mol	logS: -2.99086	SlogP: 2.7187	Reactive groups: 0

Topological Properties
Globularity: 0.0947055	Sterimol/B1: 3.53705	Sterimol/B2: 4.26748	Sterimol/B3: 4.31245
Sterimol/B4: 5.40052	Sterimol/L: 14.4815

Surface and Volume Properties
Accessible surface: 509.668	Positive charged surface: 329.157	Negative charged surface: 180.511	Volume: 276.125
Hydrophobic surface: 369.819	Hydrophilic surface: 139.849

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01228557
ENAMINE-ZINC00341417