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MMsINC code: MMs00831217

Type: Ionized
Formula: C₂₀H₁₇N₂O₄-

SMILES:

O(C(=O)c1cnc2c(cccc2C)c1Nc1ccc(cc1)C(=O)[O-])CC

InChI:

InChI=1/C20H18N2O4/c1-3-26-20(25)16-11-21-17-12(2)5-4-6-15(17)18(16)22-14-9-7-13(8-10-14)19(23)24/h4-11H,3H2,1-2H3,(H,21,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1326 kcal/mol

Physical Properties
Molecular Weight: 349.366 g/mol	logS: -4.693	SlogP: 2.82702	Reactive groups: 0

Topological Properties
Globularity: 0.112289	Sterimol/B1: 2.43602	Sterimol/B2: 3.1373	Sterimol/B3: 4.61842
Sterimol/B4: 10.3128	Sterimol/L: 15.2359

Surface and Volume Properties
Accessible surface: 606.508	Positive charged surface: 360.58	Negative charged surface: 243.311	Volume: 328.75
Hydrophobic surface: 444.825	Hydrophilic surface: 161.683

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00831216
CHEMDIV-ZINC00080998