MMsINC Database Search


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MMsINC code: MMs00003158

Type: Tautomer
Formula: C₁₁H₁₃NO₃

SMILES:

O(C)c1ccc(NC(=O)\C=C(\O)/C)cc1

InChI:

InChI=1/C11H13NO3/c1-8(13)7-11(14)12-9-3-5-10(15-2)6-4-9/h3-7,13H,1-2H3,(H,12,14)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4279 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -1.82461	SlogP: 2.0955	Reactive groups: 0

Topological Properties
Globularity: 0.0406052	Sterimol/B1: 2.22373	Sterimol/B2: 2.26255	Sterimol/B3: 3.44563
Sterimol/B4: 5.87093	Sterimol/L: 14.6459

Surface and Volume Properties
Accessible surface: 430.233	Positive charged surface: 280.463	Negative charged surface: 149.77	Volume: 199.75
Hydrophobic surface: 336.146	Hydrophilic surface: 94.087

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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:

MMs00003154
ACROSORGANICS-ZINC00056480