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MMsINC code: MMs02536593

Type: Neutral
Formula: C₁₆H₁₉NO₅

SMILES:

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

InChI:

InChI=1/C16H19NO5/c18-14(19)9-10-5-7-11(8-6-10)17-15(20)12-3-1-2-4-13(12)16(21)22/h5-8,12-13H,1-4,9H2,(H,17,20)(H,18,19)(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)=47.0595 kcal/mol

Physical Properties
Molecular Weight: 305.33 g/mol	logS: -2.70946	SlogP: 2.14317	Reactive groups: 0

Topological Properties
Globularity: 0.0667229	Sterimol/B1: 2.50689	Sterimol/B2: 4.79596	Sterimol/B3: 4.84144
Sterimol/B4: 5.0552	Sterimol/L: 16.7474

Surface and Volume Properties
Accessible surface: 542.243	Positive charged surface: 360.563	Negative charged surface: 181.68	Volume: 284.25
Hydrophobic surface: 348.009	Hydrophilic surface: 194.234

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

MMs02536594
NIH-ZINC05094768