MMsINC Database Search


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MMsINC code: MMs02456431

Type: Neutral
Formula: C₁₅H₁₉NO₅

SMILES:

O(C)c1c2CC(C\C(=N\O)\c2ccc1OC)C(OCC)=O

InChI:

InChI=1/C15H19NO5/c1-4-21-15(17)9-7-11-10(12(8-9)16-18)5-6-13(19-2)14(11)20-3/h5-6,9,18H,4,7-8H2,1-3H3/b16-12+/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3749 kcal/mol

Physical Properties
Molecular Weight: 293.319 g/mol	logS: -2.16342	SlogP: 2.00757	Reactive groups: 0

Topological Properties
Globularity: 0.035137	Sterimol/B1: 2.51468	Sterimol/B2: 3.59985	Sterimol/B3: 5.29048
Sterimol/B4: 6.44549	Sterimol/L: 16.846

Surface and Volume Properties
Accessible surface: 539.303	Positive charged surface: 409.509	Negative charged surface: 129.793	Volume: 278.25
Hydrophobic surface: 396.708	Hydrophilic surface: 142.595

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.