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MMsINC code: MMs02521810

Type: Neutral
Formula: C₁₆H₁₇NO₅

SMILES:

O(C(=O)c1ccccc1NC(=O)C1CC=CCC1C(O)=O)C

InChI:

InChI=1/C16H17NO5/c1-22-16(21)12-8-4-5-9-13(12)17-14(18)10-6-2-3-7-11(10)15(19)20/h2-5,8-11H,6-7H2,1H3,(H,17,18)(H,19,20)/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0633 kcal/mol

Physical Properties
Molecular Weight: 303.314 g/mol	logS: -1.896	SlogP: 2.0787	Reactive groups: 0

Topological Properties
Globularity: 0.0291883	Sterimol/B1: 2.00227	Sterimol/B2: 2.82085	Sterimol/B3: 2.99572
Sterimol/B4: 8.77118	Sterimol/L: 13.5805

Surface and Volume Properties
Accessible surface: 525.141	Positive charged surface: 358.761	Negative charged surface: 166.38	Volume: 280.125
Hydrophobic surface: 374.197	Hydrophilic surface: 150.944

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

MMs02521811
NIH-ZINC00473743