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MMsINC code: MMs03512039

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

OC(C(NC(=O)Cc1ccccc1)C(O)=O)c1cc(N)ccc1

InChI:

InChI=1/C17H18N2O4/c18-13-8-4-7-12(10-13)16(21)15(17(22)23)19-14(20)9-11-5-2-1-3-6-11/h1-8,10,15-16,21H,9,18H2,(H,19,20)(H,22,23)/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7089 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -2.87456	SlogP: 1.20977	Reactive groups: 0

Topological Properties
Globularity: 0.134309	Sterimol/B1: 2.94863	Sterimol/B2: 3.64309	Sterimol/B3: 4.8786
Sterimol/B4: 7.54913	Sterimol/L: 14.2498

Surface and Volume Properties
Accessible surface: 558.643	Positive charged surface: 329.45	Negative charged surface: 229.193	Volume: 296.875
Hydrophobic surface: 356.639	Hydrophilic surface: 202.004

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs03512040
PUBCHEM-ZINC06045519