MMsINC Database Search


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MMsINC code: MMs01087076

Type: Ionized
Formula: C₁₅H₁₉N₂O₄-

SMILES:

O=C([O-])c1ccc(NC(=O)CCCCCNC(=O)C)cc1

InChI:

InChI=1/C15H20N2O4/c1-11(18)16-10-4-2-3-5-14(19)17-13-8-6-12(7-9-13)15(20)21/h6-9H,2-5,10H2,1H3,(H,16,18)(H,17,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9214 kcal/mol

Physical Properties
Molecular Weight: 291.327 g/mol	logS: -2.48398	SlogP: 0.6851	Reactive groups: 0

Topological Properties
Globularity: 0.014956	Sterimol/B1: 2.84052	Sterimol/B2: 2.95371	Sterimol/B3: 3.29288
Sterimol/B4: 4.88751	Sterimol/L: 20.935

Surface and Volume Properties
Accessible surface: 581.993	Positive charged surface: 357.107	Negative charged surface: 224.886	Volume: 284.375
Hydrophobic surface: 387.341	Hydrophilic surface: 194.652

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01087075
CHEMSTAR-ZINC04015761