MMsINC Database Search


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MMsINC code: MMs00921939

Type: Ionized
Formula: C₁₄H₁₄NO₃-

SMILES:

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

InChI:

InChI=1/C14H15NO3/c1-2-3-4-5-6-13(16)15-12-9-7-11(8-10-12)14(17)18/h7-10H,4-6H2,1H3,(H,15,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0316 kcal/mol

Physical Properties
Molecular Weight: 244.27 g/mol	logS: -3.34493	SlogP: 1.18221	Reactive groups: 0

Topological Properties
Globularity: 0.00934594	Sterimol/B1: 2.37339	Sterimol/B2: 2.47971	Sterimol/B3: 2.89545
Sterimol/B4: 4.89186	Sterimol/L: 18.8322

Surface and Volume Properties
Accessible surface: 516.401	Positive charged surface: 282.803	Negative charged surface: 233.599	Volume: 243.375
Hydrophobic surface: 340.932	Hydrophilic surface: 175.469

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:

MMs00921938
CHEMDIV-ZINC03959702