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MMsINC code: MMs00715485

Type: Neutral
Formula: C₁₆H₁₉NO₅

SMILES:

OC(=O)C1CCCCC1C(=O)NCc1ccc(cc1)C(O)=O

InChI:

InChI=1/C16H19NO5/c18-14(12-3-1-2-4-13(12)16(21)22)17-9-10-5-7-11(8-6-10)15(19)20/h5-8,12-13H,1-4,9H2,(H,17,18)(H,19,20)(H,21,22)/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.952 kcal/mol

Physical Properties
Molecular Weight: 305.33 g/mol	logS: -2.59203	SlogP: 2.1584	Reactive groups: 0

Topological Properties
Globularity: 0.0627373	Sterimol/B1: 3.05868	Sterimol/B2: 3.41341	Sterimol/B3: 3.64896
Sterimol/B4: 6.23661	Sterimol/L: 16.0094

Surface and Volume Properties
Accessible surface: 532.245	Positive charged surface: 343.211	Negative charged surface: 189.034	Volume: 284
Hydrophobic surface: 329.62	Hydrophilic surface: 202.625

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs00715486
CHEMBRIDGE-ZINC02755700