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MMsINC code: MMs02875034

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(CNc1cc(ccc1)-c1cc(ccc1)CC(=O)C(O)=O)C

InChI:

InChI=1/C17H17NO4/c1-22-11-18-15-7-3-6-14(10-15)13-5-2-4-12(8-13)9-16(19)17(20)21/h2-8,10,18H,9,11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6637 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.81808	SlogP: 2.56557	Reactive groups: 0

Topological Properties
Globularity: 0.0517732	Sterimol/B1: 2.49073	Sterimol/B2: 4.36243	Sterimol/B3: 4.9365
Sterimol/B4: 5.20753	Sterimol/L: 17.7373

Surface and Volume Properties
Accessible surface: 557.213	Positive charged surface: 341.521	Negative charged surface: 204.455	Volume: 289
Hydrophobic surface: 382.767	Hydrophilic surface: 174.446

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

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

MMs02875035
PUBCHEM-ZINC02135765