MMsINC Database Search


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MMsINC code: MMs01110993

Type: Neutral
Formula: C₂₂H₂₃NO₅

SMILES:

O(CCOc1ccc(cc1)C)c1ccc(cc1OC)\C=C(/C#N)\C(OCC)=O

InChI:

InChI=1/C22H23NO5/c1-4-26-22(24)18(15-23)13-17-7-10-20(21(14-17)25-3)28-12-11-27-19-8-5-16(2)6-9-19/h5-10,13-14H,4,11-12H2,1-3H3/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.094 kcal/mol

Physical Properties
Molecular Weight: 381.428 g/mol	logS: -5.406	SlogP: 3.9315	Reactive groups: 0

Topological Properties
Globularity: 0.045633	Sterimol/B1: 2.46873	Sterimol/B2: 2.52219	Sterimol/B3: 5.29551
Sterimol/B4: 8.62433	Sterimol/L: 20.6444

Surface and Volume Properties
Accessible surface: 710.531	Positive charged surface: 474.676	Negative charged surface: 235.856	Volume: 376.375
Hydrophobic surface: 575.16	Hydrophilic surface: 135.371

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.