MMsINC Database Search


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MMsINC code: MMs00296631

Type: Neutral
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,6-7H2,1-5H3/t16-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3235 kcal/mol

Physical Properties
Molecular Weight: 359.422 g/mol	logS: -3.74273	SlogP: 3.2697	Reactive groups: 0

Topological Properties
Globularity: 0.338973	Sterimol/B1: 2.49681	Sterimol/B2: 3.39715	Sterimol/B3: 6.18967
Sterimol/B4: 9.5847	Sterimol/L: 14.1465

Surface and Volume Properties
Accessible surface: 601.421	Positive charged surface: 424.364	Negative charged surface: 177.057	Volume: 352.375
Hydrophobic surface: 491.156	Hydrophilic surface: 110.265

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00296632 ASINEX-ZINC04016387	MMs00296635 ASINEX-ZINC04016387	MMs00296633 ASINEX-ZINC04016387
MMs00296634 ASINEX-ZINC04016387