MMsINC Database Search


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MMsINC code: MMs01570635

Type: Neutral
Formula: C₂₂H₂₅NO₆

SMILES:

O(C)c1cc(ccc1OC)\C=C\C(OCC(=O)NCCc1ccc(OC)cc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.37 kcal/mol

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

Topological Properties
Globularity: 0.0147656	Sterimol/B1: 2.65452	Sterimol/B2: 3.45118	Sterimol/B3: 4.7347
Sterimol/B4: 6.27637	Sterimol/L: 24.716

Surface and Volume Properties
Accessible surface: 753.497	Positive charged surface: 533.4	Negative charged surface: 220.096	Volume: 387.125
Hydrophobic surface: 628.662	Hydrophilic surface: 124.835

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.