MMsINC Database Search


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MMsINC code: MMs01598162

Type: Neutral
Formula: C₁₈H₁₉NO₆

SMILES:

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

InChI:

InChI=1/C18H19NO6/c1-10-15(17(21)24-4)11(2)19-16(10)18(22)25-9-14(20)12-5-7-13(23-3)8-6-12/h5-8,19H,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.199 kcal/mol

Physical Properties
Molecular Weight: 345.351 g/mol	logS: -3.36797	SlogP: 2.46644	Reactive groups: 0

Topological Properties
Globularity: 0.0104783	Sterimol/B1: 1.969	Sterimol/B2: 2.82499	Sterimol/B3: 3.46897
Sterimol/B4: 7.1601	Sterimol/L: 20.9619

Surface and Volume Properties
Accessible surface: 631.831	Positive charged surface: 416.878	Negative charged surface: 214.953	Volume: 322.875
Hydrophobic surface: 485.184	Hydrophilic surface: 146.647

Pharmacophoric Properties
Hydrogen bond donors: 1	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.