MMsINC Database Search


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MMsINC code: MMs01972486

Type: Ionized
Formula: C₁₁H₁₂NO₃-

SMILES:

O=C([O-])c1cc(NC(=O)CCC)ccc1

InChI:

InChI=1/C11H13NO3/c1-2-4-10(13)12-9-6-3-5-8(7-9)11(14)15/h3,5-7H,2,4H2,1H3,(H,12,13)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5114 kcal/mol

Physical Properties
Molecular Weight: 206.221 g/mol	logS: -2.54117	SlogP: 0.7887	Reactive groups: 0

Topological Properties
Globularity: 0.0146121	Sterimol/B1: 2.37276	Sterimol/B2: 2.37289	Sterimol/B3: 4.30036
Sterimol/B4: 4.84373	Sterimol/L: 14.3584

Surface and Volume Properties
Accessible surface: 430.021	Positive charged surface: 241.322	Negative charged surface: 188.699	Volume: 199.5
Hydrophobic surface: 274.36	Hydrophilic surface: 155.661

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:

MMs01972485
IFLAB-ZINC00064981