MMsINC Database Search


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MMsINC code: MMs02907179

Type: Neutral
Formula: C₂₂H₂₅NO₆

SMILES:

O(C)c1ccccc1\C=C\C(OCC(=O)NCCc1cc(OC)c(OC)cc1)=O

InChI:

InChI=1/C22H25NO6/c1-26-18-7-5-4-6-17(18)9-11-22(25)29-15-21(24)23-13-12-16-8-10-19(27-2)20(14-16)28-3/h4-11,14H,12-13,15H2,1-3H3,(H,23,24)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.265 kcal/mol

Physical Properties
Molecular Weight: 399.443 g/mol	logS: -4.42551	SlogP: 2.62767	Reactive groups: 0

Topological Properties
Globularity: 0.0393685	Sterimol/B1: 2.51921	Sterimol/B2: 3.49095	Sterimol/B3: 6.05073
Sterimol/B4: 6.80507	Sterimol/L: 23.5317

Surface and Volume Properties
Accessible surface: 749.289	Positive charged surface: 533.636	Negative charged surface: 215.654	Volume: 385.75
Hydrophobic surface: 632.44	Hydrophilic surface: 116.849

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.