MMsINC Database Search


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MMsINC code: MMs01577218

Type: Neutral
Formula: C₂₂H₂₃NO₅

SMILES:

O1CCN(CC1)C(Oc1ccc(cc1C(=O)\C=C\c1ccccc1OC)C)=O

InChI:

InChI=1/C22H23NO5/c1-16-7-10-21(28-22(25)23-11-13-27-14-12-23)18(15-16)19(24)9-8-17-5-3-4-6-20(17)26-2/h3-10,15H,11-14H2,1-2H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.72 kcal/mol

Physical Properties
Molecular Weight: 381.428 g/mol	logS: -4.86068	SlogP: 3.73072	Reactive groups: 1

Topological Properties
Globularity: 0.0479426	Sterimol/B1: 2.26467	Sterimol/B2: 3.64889	Sterimol/B3: 3.73696
Sterimol/B4: 11.8365	Sterimol/L: 16.5853

Surface and Volume Properties
Accessible surface: 678.946	Positive charged surface: 468.678	Negative charged surface: 210.268	Volume: 369.25
Hydrophobic surface: 620.918	Hydrophilic surface: 58.028

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.