MMsINC Database Search


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MMsINC code: MMs01758785

Type: Neutral
Formula: C₂₁H₁₉NO₅

SMILES:

O(C(=O)CCc1ccccc1)c1ccc(cc1OC)\C=C(/C#N)\C(OC)=O

InChI:

InChI=1/C21H19NO5/c1-25-19-13-16(12-17(14-22)21(24)26-2)8-10-18(19)27-20(23)11-9-15-6-4-3-5-7-15/h3-8,10,12-13H,9,11H2,1-2H3/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.366 kcal/mol

Physical Properties
Molecular Weight: 365.385 g/mol	logS: -4.76722	SlogP: 3.31335	Reactive groups: 0

Topological Properties
Globularity: 0.0188774	Sterimol/B1: 2.26237	Sterimol/B2: 3.40098	Sterimol/B3: 3.43097
Sterimol/B4: 7.77749	Sterimol/L: 21.9805

Surface and Volume Properties
Accessible surface: 669.802	Positive charged surface: 427.553	Negative charged surface: 242.249	Volume: 350.625
Hydrophobic surface: 536.1	Hydrophilic surface: 133.702

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

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.