MMsINC Database Search


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MMsINC code: MMs00746637

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O(C(=O)C(NC(=O)C)Cc1ccccc1)CC(=O)c1ccccc1

InChI:

InChI=1/C19H19NO4/c1-14(21)20-17(12-15-8-4-2-5-9-15)19(23)24-13-18(22)16-10-6-3-7-11-16/h2-11,17H,12-13H2,1H3,(H,20,21)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1034 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.10726	SlogP: 2.15987	Reactive groups: 0

Topological Properties
Globularity: 0.0225612	Sterimol/B1: 2.20534	Sterimol/B2: 2.675	Sterimol/B3: 3.37565
Sterimol/B4: 8.92189	Sterimol/L: 18.3018

Surface and Volume Properties
Accessible surface: 599.225	Positive charged surface: 339.471	Negative charged surface: 259.754	Volume: 316
Hydrophobic surface: 500.151	Hydrophilic surface: 99.074

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.