MMsINC Database Search


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MMsINC code: MMs01548688

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

O(C)c1cc(ccc1)CNC(=O)COC(=O)c1ccc(cc1O)C

InChI:

InChI=1/C18H19NO5/c1-12-6-7-15(16(20)8-12)18(22)24-11-17(21)19-10-13-4-3-5-14(9-13)23-2/h3-9,20H,10-11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3163 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -3.86943	SlogP: 2.44882	Reactive groups: 0

Topological Properties
Globularity: 0.031654	Sterimol/B1: 3.07314	Sterimol/B2: 3.10418	Sterimol/B3: 4.59468
Sterimol/B4: 5.28477	Sterimol/L: 20.6648

Surface and Volume Properties
Accessible surface: 624.611	Positive charged surface: 412.369	Negative charged surface: 212.242	Volume: 314.125
Hydrophobic surface: 482.142	Hydrophilic surface: 142.469

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.