MMsINC Database Search


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MMsINC code: MMs03715220

Type: Ionized
Formula: C₂₀H₂₀N₂O₄

SMILES:

O1c2c(cccc2)C([O-])=C(C(CC)c2cc(NC(=O)C[NH3+])ccc2)C1=O

InChI:

InChI=1/C20H20N2O4/c1-2-14(12-6-5-7-13(10-12)22-17(23)11-21)18-19(24)15-8-3-4-9-16(15)26-20(18)25/h3-10,14,24H,2,11,21H2,1H3,(H,22,23)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.741 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -5.44399	SlogP: 2.1214	Reactive groups: 0

Topological Properties
Globularity: 0.0992965	Sterimol/B1: 2.48904	Sterimol/B2: 2.82766	Sterimol/B3: 5.99571
Sterimol/B4: 9.28041	Sterimol/L: 17.5182

Surface and Volume Properties
Accessible surface: 609.594	Positive charged surface: 395.812	Negative charged surface: 213.782	Volume: 338.625
Hydrophobic surface: 398.646	Hydrophilic surface: 210.948

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs03715219
PUBCHEM-ZINC06412028