MMsINC Database Search


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MMsINC code: MMs03404072

Type: Neutral
Formula: C₂₁H₁₉NO₅

SMILES:

O=C1/C(=C\c2c3ncccc3ccc2)/C(C(OC)=O)C(C)=C1C(OCC)=O

InChI:

InChI=1/C21H19NO5/c1-4-27-21(25)17-12(2)16(20(24)26-3)15(19(17)23)11-14-8-5-7-13-9-6-10-22-18(13)14/h5-11,16H,4H2,1-3H3/b15-11+/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.364 kcal/mol

Physical Properties
Molecular Weight: 365.385 g/mol	logS: -4.68842	SlogP: 2.8697	Reactive groups: 1

Topological Properties
Globularity: 0.0842189	Sterimol/B1: 2.9939	Sterimol/B2: 4.03477	Sterimol/B3: 4.28964
Sterimol/B4: 7.74761	Sterimol/L: 17.3877

Surface and Volume Properties
Accessible surface: 614.886	Positive charged surface: 412.555	Negative charged surface: 199.471	Volume: 342.125
Hydrophobic surface: 488.153	Hydrophilic surface: 126.733

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.