MMsINC Database Search


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MMsINC code: MMs00278337

Type: Ionized
Formula: C₁₄H₁₆NO₄-

SMILES:

O(CCC)c1ccc(N2CC(CC2=O)C(=O)[O-])cc1

InChI:

InChI=1/C14H17NO4/c1-2-7-19-12-5-3-11(4-6-12)15-9-10(14(17)18)8-13(15)16/h3-6,10H,2,7-9H2,1H3,(H,17,18)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5381 kcal/mol

Physical Properties
Molecular Weight: 262.285 g/mol	logS: -2.10387	SlogP: 0.5782	Reactive groups: 0

Topological Properties
Globularity: 0.0173205	Sterimol/B1: 2.66671	Sterimol/B2: 2.99668	Sterimol/B3: 3.96156
Sterimol/B4: 4.51771	Sterimol/L: 17.6245

Surface and Volume Properties
Accessible surface: 503.97	Positive charged surface: 314.601	Negative charged surface: 189.369	Volume: 249.875
Hydrophobic surface: 351.944	Hydrophilic surface: 152.026

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00278336
ASINEX-ZINC02812078