MMsINC Database Search


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MMsINC code: MMs00869954

Type: Neutral
Formula: C₂₅H₂₅NO₆

SMILES:

O(C(=O)c1ccc(nc1)C(Oc1ccc(OCCC)cc1)=O)c1ccc(OCCC)cc1

InChI:

InChI=1/C25H25NO6/c1-3-15-29-19-6-10-21(11-7-19)31-24(27)18-5-14-23(26-17-18)25(28)32-22-12-8-20(9-13-22)30-16-4-2/h5-14,17H,3-4,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.038 kcal/mol

Physical Properties
Molecular Weight: 435.476 g/mol	logS: -5.6665	SlogP: 5.0976	Reactive groups: 0

Topological Properties
Globularity: 0.0158508	Sterimol/B1: 2.3856	Sterimol/B2: 3.8103	Sterimol/B3: 3.84911
Sterimol/B4: 5.9042	Sterimol/L: 28.8189

Surface and Volume Properties
Accessible surface: 805.205	Positive charged surface: 522.443	Negative charged surface: 282.761	Volume: 417.875
Hydrophobic surface: 660.888	Hydrophilic surface: 144.317

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.