MMsINC Database Search


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MMsINC code: MMs01246084

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

O(C(=O)c1ccccc1C)CC(=O)Nc1ccccc1

InChI:

InChI=1/C16H15NO3/c1-12-7-5-6-10-14(12)16(19)20-11-15(18)17-13-8-3-2-4-9-13/h2-10H,11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7444 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -4.23696	SlogP: 2.79052	Reactive groups: 0

Topological Properties
Globularity: 0.0166088	Sterimol/B1: 2.03515	Sterimol/B2: 2.43724	Sterimol/B3: 3.00667
Sterimol/B4: 6.70785	Sterimol/L: 16.8726

Surface and Volume Properties
Accessible surface: 516.419	Positive charged surface: 304.986	Negative charged surface: 211.433	Volume: 264.625
Hydrophobic surface: 443.935	Hydrophilic surface: 72.484

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.