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MMsINC code: MMs03360946

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

O(CC(=O)NC(C(C)C)C(O)=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C17H19NO4/c1-11(2)16(17(20)21)18-15(19)10-22-14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11,16H,10H2,1-2H3,(H,18,19)(H,20,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5424 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -4.2123	SlogP: 2.444	Reactive groups: 0

Topological Properties
Globularity: 0.0267119	Sterimol/B1: 2.33543	Sterimol/B2: 3.79452	Sterimol/B3: 4.39662
Sterimol/B4: 4.67459	Sterimol/L: 18.1692

Surface and Volume Properties
Accessible surface: 557.55	Positive charged surface: 330.984	Negative charged surface: 215.772	Volume: 291.25
Hydrophobic surface: 401.098	Hydrophilic surface: 156.452

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03360947
PUBCHEM-ZINC05727408