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MMsINC code: MMs03313661

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(CCc1ncccc1)C(=O)NC(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C17H18N2O4/c20-16(21)15(12-13-6-2-1-3-7-13)19-17(22)23-11-9-14-8-4-5-10-18-14/h1-8,10,15H,9,11-12H2,(H,19,22)(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3578 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -2.38929	SlogP: 2.04614	Reactive groups: 0

Topological Properties
Globularity: 0.0595028	Sterimol/B1: 2.54405	Sterimol/B2: 3.34792	Sterimol/B3: 3.91138
Sterimol/B4: 9.28233	Sterimol/L: 15.902

Surface and Volume Properties
Accessible surface: 595.877	Positive charged surface: 366.839	Negative charged surface: 229.039	Volume: 301.75
Hydrophobic surface: 457.055	Hydrophilic surface: 138.822

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

MMs03313662
PUBCHEM-ZINC05582170