MMsINC Database Search


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MMsINC code: MMs00072696

Type: Neutral
Formula: C₁₇H₁₉NO₅

SMILES:

Oc1ccc(cc1)C1C(C(OC)=O)C(=NC(C)=C1C(OC)=O)C

InChI:

InChI=1/C17H19NO5/c1-9-13(16(20)22-3)15(11-5-7-12(19)8-6-11)14(10(2)18-9)17(21)23-4/h5-8,13,15,19H,1-4H3/t13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0536 kcal/mol

Physical Properties
Molecular Weight: 317.341 g/mol	logS: -2.67598	SlogP: 2.1865	Reactive groups: 0

Topological Properties
Globularity: 0.344249	Sterimol/B1: 2.06045	Sterimol/B2: 4.40273	Sterimol/B3: 4.91589
Sterimol/B4: 9.36225	Sterimol/L: 14.0876

Surface and Volume Properties
Accessible surface: 559.6	Positive charged surface: 409.732	Negative charged surface: 149.868	Volume: 298.625
Hydrophobic surface: 457.498	Hydrophilic surface: 102.102

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

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

MMs00072697
ASINEX-ZINC00087925