MMsINC Database Search


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MMsINC code: MMs00478653

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

O1CC1COc1ccc(NC(=O)C=C)cc1

InChI:

InChI=1/C12H13NO3/c1-2-12(14)13-9-3-5-10(6-4-9)15-7-11-8-16-11/h2-6,11H,1,7-8H2,(H,13,14)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7366 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -2.42506	SlogP: 1.5887	Reactive groups: 1

Topological Properties
Globularity: 0.0151151	Sterimol/B1: 2.11015	Sterimol/B2: 2.29793	Sterimol/B3: 3.09048
Sterimol/B4: 6.01791	Sterimol/L: 16.3668

Surface and Volume Properties
Accessible surface: 461.447	Positive charged surface: 254.273	Negative charged surface: 207.174	Volume: 213.625
Hydrophobic surface: 338.926	Hydrophilic surface: 122.521

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.