MMsINC Database Search


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MMsINC code: MMs01319660

Type: Neutral
Formula: C₂₁H₁₉NO₄

SMILES:

o1cccc1CNC(=O)COC(=O)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H19NO4/c23-19(22-14-18-12-7-13-25-18)15-26-21(24)20(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-13,20H,14-15H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.087 kcal/mol

Physical Properties
Molecular Weight: 349.386 g/mol	logS: -5.16258	SlogP: 3.5375	Reactive groups: 0

Topological Properties
Globularity: 0.0744631	Sterimol/B1: 2.12209	Sterimol/B2: 3.5342	Sterimol/B3: 4.32603
Sterimol/B4: 8.97972	Sterimol/L: 18.1244

Surface and Volume Properties
Accessible surface: 647.55	Positive charged surface: 359.222	Negative charged surface: 288.328	Volume: 339.875
Hydrophobic surface: 551.022	Hydrophilic surface: 96.528

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.