MMsINC Database Search


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MMsINC code: MMs01449411

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O(c1ccccc1C(OC(C(=O)NC1CC1)C)=O)c1ccccc1

InChI:

InChI=1/C19H19NO4/c1-13(18(21)20-14-11-12-14)23-19(22)16-9-5-6-10-17(16)24-15-7-3-2-4-8-15/h2-10,13-14H,11-12H2,1H3,(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5717 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.60148	SlogP: 3.3028	Reactive groups: 0

Topological Properties
Globularity: 0.0662758	Sterimol/B1: 1.97961	Sterimol/B2: 3.44841	Sterimol/B3: 6.01081
Sterimol/B4: 6.51589	Sterimol/L: 18.7011

Surface and Volume Properties
Accessible surface: 610.891	Positive charged surface: 370.365	Negative charged surface: 240.526	Volume: 319.5
Hydrophobic surface: 480.617	Hydrophilic surface: 130.274

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