MMsINC Database Search


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MMsINC code: MMs01359184

Type: Neutral
Formula: C₁₇H₁₉NO₅

SMILES:

o1cccc1CNC(=O)CCC(=O)c1cc(OCC)c(O)cc1

InChI:

InChI=1/C17H19NO5/c1-2-22-16-10-12(5-6-15(16)20)14(19)7-8-17(21)18-11-13-4-3-9-23-13/h3-6,9-10,20H,2,7-8,11H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1107 kcal/mol

Physical Properties
Molecular Weight: 317.341 g/mol	logS: -3.16131	SlogP: 2.9296	Reactive groups: 0

Topological Properties
Globularity: 0.0173911	Sterimol/B1: 2.56758	Sterimol/B2: 3.10158	Sterimol/B3: 3.43513
Sterimol/B4: 7.56092	Sterimol/L: 19.3998

Surface and Volume Properties
Accessible surface: 606.877	Positive charged surface: 382.121	Negative charged surface: 224.756	Volume: 302.625
Hydrophobic surface: 429.393	Hydrophilic surface: 177.484

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.