MMsINC Database Search


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MMsINC code: MMs03901772

Type: Neutral
Formula: C₂₂H₂₅NO₅

SMILES:

O1c2cc(NC(=O)\C=C/c3cc(OCC)c(OCC(C)C)cc3)ccc2OC1

InChI:

InChI=1/C22H25NO5/c1-4-25-20-11-16(5-8-18(20)26-13-15(2)3)6-10-22(24)23-17-7-9-19-21(12-17)28-14-27-19/h5-12,15H,4,13-14H2,1-3H3,(H,23,24)/b10-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.808 kcal/mol

Physical Properties
Molecular Weight: 383.444 g/mol	logS: -4.97451	SlogP: 4.5007	Reactive groups: 0

Topological Properties
Globularity: 0.200255	Sterimol/B1: 2.50301	Sterimol/B2: 2.9351	Sterimol/B3: 6.49312
Sterimol/B4: 9.46692	Sterimol/L: 15.0911

Surface and Volume Properties
Accessible surface: 703.929	Positive charged surface: 494.162	Negative charged surface: 209.767	Volume: 374.25
Hydrophobic surface: 553.351	Hydrophilic surface: 150.578

Pharmacophoric Properties
Hydrogen bond donors: 1	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.