MMsINC Database Search


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MMsINC code: MMs01564565

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

O(C)c1cc(ccc1)CNC(=O)COC(=O)c1cccc(C)c1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6911 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -3.55598	SlogP: 2.44882	Reactive groups: 0

Topological Properties
Globularity: 0.0333654	Sterimol/B1: 2.66746	Sterimol/B2: 3.68155	Sterimol/B3: 4.18083
Sterimol/B4: 5.56682	Sterimol/L: 20.4

Surface and Volume Properties
Accessible surface: 617.755	Positive charged surface: 412.137	Negative charged surface: 205.619	Volume: 313.75
Hydrophobic surface: 482.907	Hydrophilic surface: 134.848

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.