MMsINC Database Search


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MMsINC code: MMs01310465

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

O(C)c1ccc(cc1)CCNC(=O)COC(=O)c1ccccc1O

InChI:

InChI=1/C18H19NO5/c1-23-14-8-6-13(7-9-14)10-11-19-17(21)12-24-18(22)15-4-2-3-5-16(15)20/h2-9,20H,10-12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2971 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -3.45698	SlogP: 1.91647	Reactive groups: 0

Topological Properties
Globularity: 0.0254931	Sterimol/B1: 2.9398	Sterimol/B2: 3.26375	Sterimol/B3: 4.53788
Sterimol/B4: 5.45139	Sterimol/L: 21.2301

Surface and Volume Properties
Accessible surface: 625.704	Positive charged surface: 412.018	Negative charged surface: 213.686	Volume: 313.625
Hydrophobic surface: 486.579	Hydrophilic surface: 139.125

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.