MMsINC Database Search


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MMsINC code: MMs00138862

Type: Neutral
Formula: C₁₉H₁₇NO₄

SMILES:

O1c2cc(ccc2OC1)C(C(C#N)C(OCC)=O)c1ccccc1

InChI:

InChI=1/C19H17NO4/c1-2-22-19(21)15(11-20)18(13-6-4-3-5-7-13)14-8-9-16-17(10-14)24-12-23-16/h3-10,15,18H,2,12H2,1H3/t15-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3277 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -3.8867	SlogP: 3.25008	Reactive groups: 0

Topological Properties
Globularity: 0.123427	Sterimol/B1: 3.50305	Sterimol/B2: 3.86431	Sterimol/B3: 4.14234
Sterimol/B4: 8.42824	Sterimol/L: 16.4644

Surface and Volume Properties
Accessible surface: 575.418	Positive charged surface: 358.978	Negative charged surface: 216.441	Volume: 307.5
Hydrophobic surface: 415.537	Hydrophilic surface: 159.881

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: no related molecules available.