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MMsINC code: MMs01975096

Type: Ionized
Formula: C₂₀H₁₇N₂O₄-

SMILES:

O(C(=O)c1cnc2c(cc(cc2)C)c1Nc1cc(ccc1)C(=O)[O-])CC

InChI:

InChI=1/C20H18N2O4/c1-3-26-20(25)16-11-21-17-8-7-12(2)9-15(17)18(16)22-14-6-4-5-13(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)=83.1694 kcal/mol

Physical Properties
Molecular Weight: 349.366 g/mol	logS: -5.00645	SlogP: 2.82702	Reactive groups: 0

Topological Properties
Globularity: 0.0806979	Sterimol/B1: 3.74446	Sterimol/B2: 4.16438	Sterimol/B3: 6.49393
Sterimol/B4: 6.96657	Sterimol/L: 14.6906

Surface and Volume Properties
Accessible surface: 605.562	Positive charged surface: 357.403	Negative charged surface: 246.422	Volume: 331.25
Hydrophobic surface: 438.673	Hydrophilic surface: 166.889

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:

MMs01975095
IFLAB-ZINC00141430