MMsINC Database Search


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MMsINC code: MMs00723283

Type: Neutral
Formula: C₂₅H₂₅NO₄

SMILES:

O(CC(Oc1ccc(cc1)C(=O)Nc1ccc(cc1)C)=O)c1c(C)c(ccc1C)C

InChI:

InChI=1/C25H25NO4/c1-16-5-11-21(12-6-16)26-25(28)20-9-13-22(14-10-20)30-23(27)15-29-24-18(3)8-7-17(2)19(24)4/h5-14H,15H2,1-4H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.783 kcal/mol

Physical Properties
Molecular Weight: 403.478 g/mol	logS: -6.81453	SlogP: 5.15698	Reactive groups: 0

Topological Properties
Globularity: 0.0126004	Sterimol/B1: 2.54586	Sterimol/B2: 4.0497	Sterimol/B3: 4.25293
Sterimol/B4: 5.35051	Sterimol/L: 23.489

Surface and Volume Properties
Accessible surface: 733.026	Positive charged surface: 425.537	Negative charged surface: 307.489	Volume: 400.375
Hydrophobic surface: 658.567	Hydrophilic surface: 74.459

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.