MMsINC Database Search


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MMsINC code: MMs03397901

Type: Neutral
Formula: C₁₅H₁₅NO₃

SMILES:

O(C(=O)c1cc([nH]c1C(=O)CC)-c1ccccc1)C

InChI:

InChI=1/C15H15NO3/c1-3-13(17)14-11(15(18)19-2)9-12(16-14)10-7-5-4-6-8-10/h4-9,16H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5728 kcal/mol

Physical Properties
Molecular Weight: 257.289 g/mol	logS: -3.27197	SlogP: 3.061	Reactive groups: 0

Topological Properties
Globularity: 0.0131417	Sterimol/B1: 2.37478	Sterimol/B2: 2.37611	Sterimol/B3: 2.57277
Sterimol/B4: 9.928	Sterimol/L: 13.4657

Surface and Volume Properties
Accessible surface: 503.102	Positive charged surface: 318.934	Negative charged surface: 184.168	Volume: 251.25
Hydrophobic surface: 404.927	Hydrophilic surface: 98.175

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.