MMsINC Database Search


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MMsINC code: MMs01728861

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

O(C)c1ccc(cc1)C1(CC(=O)NC1=O)C

InChI:

InChI=1/C12H13NO3/c1-12(7-10(14)13-11(12)15)8-3-5-9(16-2)6-4-8/h3-6H,7H2,1-2H3,(H,13,14,15)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2026 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -2.13726	SlogP: 0.9994	Reactive groups: 0

Topological Properties
Globularity: 0.0994792	Sterimol/B1: 2.39927	Sterimol/B2: 3.43835	Sterimol/B3: 3.9997
Sterimol/B4: 5.95364	Sterimol/L: 12.4673

Surface and Volume Properties
Accessible surface: 413.151	Positive charged surface: 255.93	Negative charged surface: 157.221	Volume: 205.75
Hydrophobic surface: 269.393	Hydrophilic surface: 143.758

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.