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MMsINC code: MMs00044396

Type: Ionized
Formula: C₁₄H₁₅N₂O₄-

SMILES:

O=C(N1c2c(CC1)cccc2NC(=O)CCC(=O)[O-])C

InChI:

InChI=1/C14H16N2O4/c1-9(17)16-8-7-10-3-2-4-11(14(10)16)15-12(18)5-6-13(19)20/h2-4H,5-8H2,1H3,(H,15,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8893 kcal/mol

Physical Properties
Molecular Weight: 275.284 g/mol	logS: -1.89443	SlogP: 0.06417	Reactive groups: 0

Topological Properties
Globularity: 0.0541481	Sterimol/B1: 2.05025	Sterimol/B2: 2.65904	Sterimol/B3: 3.621
Sterimol/B4: 9.02788	Sterimol/L: 13.2133

Surface and Volume Properties
Accessible surface: 485.6	Positive charged surface: 290.047	Negative charged surface: 195.553	Volume: 255.375
Hydrophobic surface: 333.364	Hydrophilic surface: 152.236

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:

MMs00044395
APOLLO-ZINC00154282