MMsINC Database Search


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MMsINC code: MMs00742466

Type: Neutral
Formula: C₁₅H₂₁NO₅

SMILES:

O(CC)c1cc(ccc1OCC)C(=O)NCC(OCC)=O

InChI:

InChI=1/C15H21NO5/c1-4-19-12-8-7-11(9-13(12)20-5-2)15(18)16-10-14(17)21-6-3/h7-9H,4-6,10H2,1-3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.519 kcal/mol

Physical Properties
Molecular Weight: 295.335 g/mol	logS: -3.02157	SlogP: 1.7769	Reactive groups: 1

Topological Properties
Globularity: 0.0120933	Sterimol/B1: 2.37936	Sterimol/B2: 2.37999	Sterimol/B3: 2.57524
Sterimol/B4: 9.32933	Sterimol/L: 17.8989

Surface and Volume Properties
Accessible surface: 597.335	Positive charged surface: 419.756	Negative charged surface: 177.579	Volume: 290.375
Hydrophobic surface: 423.773	Hydrophilic surface: 173.562

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.