MMsINC Database Search


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MMsINC code: MMs02224421

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

O=C(C(=O)C)c1ccc(NC(=O)CC)cc1

InChI:

InChI=1/C12H13NO3/c1-3-11(15)13-10-6-4-9(5-7-10)12(16)8(2)14/h4-7H,3H2,1-2H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2822 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -2.43972	SlogP: 1.8068	Reactive groups: 1

Topological Properties
Globularity: 0.0179629	Sterimol/B1: 2.55105	Sterimol/B2: 3.11343	Sterimol/B3: 3.13397
Sterimol/B4: 4.60044	Sterimol/L: 15.7662

Surface and Volume Properties
Accessible surface: 444.223	Positive charged surface: 266.519	Negative charged surface: 177.704	Volume: 211
Hydrophobic surface: 312.738	Hydrophilic surface: 131.485

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.