MMsINC Database Search


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MMsINC code: MMs00712349

Type: Ionized
Formula: C₁₁H₁₃N₂O₃-

SMILES:

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

InChI:

InChI=1/C11H14N2O3/c1-2-7-12-11(16)13-9-5-3-8(4-6-9)10(14)15/h3-6H,2,7H2,1H3,(H,14,15)(H2,12,13,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.29232 kcal/mol

Physical Properties
Molecular Weight: 221.236 g/mol	logS: -2.18702	SlogP: 0.5816	Reactive groups: 0

Topological Properties
Globularity: 0.00992107	Sterimol/B1: 2.37198	Sterimol/B2: 2.37609	Sterimol/B3: 3.45872
Sterimol/B4: 4.10923	Sterimol/L: 16.6081

Surface and Volume Properties
Accessible surface: 450.891	Positive charged surface: 266.584	Negative charged surface: 184.307	Volume: 212.125
Hydrophobic surface: 274.335	Hydrophilic surface: 176.556

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs00712348
CHEMBRIDGE-ZINC02566620