MMsINC Database Search


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MMsINC code: MMs01323487

Type: Neutral
Formula: C₂₅H₂₅NO₅

SMILES:

O(C)c1cc(ccc1OC)CC(OCC(=O)NC(c1ccccc1)c1ccccc1)=O

InChI:

InChI=1/C25H25NO5/c1-29-21-14-13-18(15-22(21)30-2)16-24(28)31-17-23(27)26-25(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-15,25H,16-17H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.936 kcal/mol

Physical Properties
Molecular Weight: 419.477 g/mol	logS: -5.63721	SlogP: 3.79077	Reactive groups: 1

Topological Properties
Globularity: 0.0621632	Sterimol/B1: 2.92611	Sterimol/B2: 4.93947	Sterimol/B3: 5.66979
Sterimol/B4: 6.73087	Sterimol/L: 20.0298

Surface and Volume Properties
Accessible surface: 760.659	Positive charged surface: 505.954	Negative charged surface: 254.705	Volume: 410.625
Hydrophobic surface: 668.745	Hydrophilic surface: 91.914

Pharmacophoric Properties
Hydrogen bond donors: 1	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.