MMsINC Database Search


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MMsINC code: MMs00296632

Type: Tautomer
Formula: C₂₀H₂₅NO₅

SMILES:

O(C)c1ccc(cc1)C1C(C(OCC)=O)C(=NC(=C)C1C(OCC)=O)C

InChI:

InChI=1/C20H25NO5/c1-6-25-19(22)16-12(3)21-13(4)17(20(23)26-7-2)18(16)14-8-10-15(24-5)11-9-14/h8-11,16-18H,3,6-7H2,1-2,4-5H3/t16-,17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3628 kcal/mol

Physical Properties
Molecular Weight: 359.422 g/mol	logS: -3.47267	SlogP: 3.1256	Reactive groups: 1

Topological Properties
Globularity: 0.232763	Sterimol/B1: 2.95674	Sterimol/B2: 3.322	Sterimol/B3: 5.68831
Sterimol/B4: 8.73837	Sterimol/L: 14.036

Surface and Volume Properties
Accessible surface: 620.146	Positive charged surface: 437.794	Negative charged surface: 182.352	Volume: 352.5
Hydrophobic surface: 476.733	Hydrophilic surface: 143.413

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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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Parent related molecule:

MMs00296631
ASINEX-ZINC04016387