MMsINC Database Search


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MMsINC code: MMs00618600

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

O(C(=O)C)c1cc(ccc1)C(=O)Nc1cc(ccc1O)C

InChI:

InChI=1/C16H15NO4/c1-10-6-7-15(19)14(8-10)17-16(20)12-4-3-5-13(9-12)21-11(2)18/h3-9,19H,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4238 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -3.82036	SlogP: 2.87822	Reactive groups: 0

Topological Properties
Globularity: 0.020308	Sterimol/B1: 2.0674	Sterimol/B2: 2.52819	Sterimol/B3: 2.96119
Sterimol/B4: 7.8278	Sterimol/L: 16.0568

Surface and Volume Properties
Accessible surface: 532.87	Positive charged surface: 309.298	Negative charged surface: 223.572	Volume: 270.875
Hydrophobic surface: 411.109	Hydrophilic surface: 121.761

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

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Ions/Tautomers related molecules: no related molecules available.