MMsINC Database Search


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MMsINC code: MMs02638453

Type: Ionized
Formula: C₁₃H₁₆NO₃-

SMILES:

O=C(Nc1cc(ccc1C)C)CCCC(=O)[O-]

InChI:

InChI=1/C13H17NO3/c1-9-6-7-10(2)11(8-9)14-12(15)4-3-5-13(16)17/h6-8H,3-5H2,1-2H3,(H,14,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9609 kcal/mol

Physical Properties
Molecular Weight: 234.275 g/mol	logS: -2.44326	SlogP: 1.16214	Reactive groups: 0

Topological Properties
Globularity: 0.0181782	Sterimol/B1: 2.16812	Sterimol/B2: 2.38826	Sterimol/B3: 2.51959
Sterimol/B4: 7.63785	Sterimol/L: 15.7829

Surface and Volume Properties
Accessible surface: 483.507	Positive charged surface: 287.067	Negative charged surface: 196.44	Volume: 235.75
Hydrophobic surface: 350.1	Hydrophilic surface: 133.407

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02638452
PUBCHEM-ZINC00197599