MMsINC Database Search


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MMsINC code: MMs02229092

Type: Ionized
Formula: C₁₃H₁₆NO₃-

SMILES:

O=C(NC(CCCC)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C13H17NO3/c1-2-3-9-11(13(16)17)14-12(15)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,14,15)(H,16,17)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1428 kcal/mol

Physical Properties
Molecular Weight: 234.275 g/mol	logS: -3.34672	SlogP: 0.7251	Reactive groups: 0

Topological Properties
Globularity: 0.124817	Sterimol/B1: 2.06634	Sterimol/B2: 3.77602	Sterimol/B3: 3.91421
Sterimol/B4: 8.24197	Sterimol/L: 13.3071

Surface and Volume Properties
Accessible surface: 476.238	Positive charged surface: 275.69	Negative charged surface: 200.547	Volume: 235.5
Hydrophobic surface: 342.144	Hydrophilic surface: 134.094

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
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:

MMs02229091
NCID-ZINC01568157