MMsINC Database Search


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MMsINC code: MMs01600426

Type: Neutral
Formula: C₁₈H₂₁NO₅

SMILES:

O(C)c1ccc(cc1)C(=O)COC(=O)c1[nH]c(C)c(C(O)C)c1C

InChI:

InChI=1/C18H21NO5/c1-10-16(12(3)20)11(2)19-17(10)18(22)24-9-15(21)13-5-7-14(23-4)8-6-13/h5-8,12,19-20H,9H2,1-4H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.982 kcal/mol

Physical Properties
Molecular Weight: 331.368 g/mol	logS: -3.08447	SlogP: 2.82864	Reactive groups: 0

Topological Properties
Globularity: 0.0149925	Sterimol/B1: 1.969	Sterimol/B2: 2.73043	Sterimol/B3: 3.59075
Sterimol/B4: 7.13682	Sterimol/L: 20.0496

Surface and Volume Properties
Accessible surface: 609.476	Positive charged surface: 402.574	Negative charged surface: 206.902	Volume: 319.25
Hydrophobic surface: 436.557	Hydrophilic surface: 172.919

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.