MMsINC Database Search


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MMsINC code: MMs01002026

Type: Ionized
Formula: C₁₄H₁₄NO₃-

SMILES:

O=C1N(C=C(c2c1cccc2)C(=O)[O-])CC(C)C

InChI:

InChI=1/C14H15NO3/c1-9(2)7-15-8-12(14(17)18)10-5-3-4-6-11(10)13(15)16/h3-6,8-9H,7H2,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2238 kcal/mol

Physical Properties
Molecular Weight: 244.27 g/mol	logS: -2.81662	SlogP: 0.8892	Reactive groups: 0

Topological Properties
Globularity: 0.0755451	Sterimol/B1: 2.34647	Sterimol/B2: 3.31972	Sterimol/B3: 4.38184
Sterimol/B4: 6.61815	Sterimol/L: 13.3905

Surface and Volume Properties
Accessible surface: 451.86	Positive charged surface: 249.969	Negative charged surface: 201.891	Volume: 235.25
Hydrophobic surface: 302.42	Hydrophilic surface: 149.44

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:

MMs01002025
CHEMDIV-ZINC06724960