MMsINC Database Search


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MMsINC code: MMs01553723

Type: Neutral
Formula: C₁₉H₁₉NO₅

SMILES:

O(C(=O)c1ccc(cc1C)C)CC(=O)Nc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C19H19NO5/c1-12-4-9-16(13(2)10-12)19(23)25-11-17(21)20-15-7-5-14(6-8-15)18(22)24-3/h4-10H,11H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.037 kcal/mol

Physical Properties
Molecular Weight: 341.363 g/mol	logS: -5.09261	SlogP: 2.88554	Reactive groups: 0

Topological Properties
Globularity: 0.0114399	Sterimol/B1: 2.31038	Sterimol/B2: 2.51936	Sterimol/B3: 2.98757
Sterimol/B4: 7.10332	Sterimol/L: 20.2719

Surface and Volume Properties
Accessible surface: 626.468	Positive charged surface: 406.86	Negative charged surface: 219.608	Volume: 323
Hydrophobic surface: 513.339	Hydrophilic surface: 113.129

Pharmacophoric Properties
Hydrogen bond donors: 1	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.