MMsINC Database Search


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MMsINC code: MMs03277666

Type: Ionized
Formula: C₁₄H₁₈NO₃-

SMILES:

O=C([O-])c1ccc(N(C(=O)CC)CCCC)cc1

InChI:

InChI=1/C14H19NO3/c1-3-5-10-15(13(16)4-2)12-8-6-11(7-9-12)14(17)18/h6-9H,3-5,10H2,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9295 kcal/mol

Physical Properties
Molecular Weight: 248.302 g/mol	logS: -2.96416	SlogP: 1.5932	Reactive groups: 0

Topological Properties
Globularity: 0.0927758	Sterimol/B1: 2.27894	Sterimol/B2: 2.31768	Sterimol/B3: 4.22961
Sterimol/B4: 9.21359	Sterimol/L: 13.1926

Surface and Volume Properties
Accessible surface: 492.77	Positive charged surface: 298.613	Negative charged surface: 194.157	Volume: 254
Hydrophobic surface: 334.847	Hydrophilic surface: 157.923

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03277665
PUBCHEM-ZINC05465628