MMsINC Database Search


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MMsINC code: MMs00790794

Type: Neutral
Formula: C₂₅H₂₁NO₄

SMILES:

o1c2c(nc1/C(=C\c1cc(OC)c(OCC)cc1)/C(=O)c1ccccc1)cccc2

InChI:

InChI=1/C25H21NO4/c1-3-29-22-14-13-17(16-23(22)28-2)15-19(24(27)18-9-5-4-6-10-18)25-26-20-11-7-8-12-21(20)30-25/h4-16H,3H2,1-2H3/b19-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.718 kcal/mol

Physical Properties
Molecular Weight: 399.446 g/mol	logS: -6.6308	SlogP: 5.6586	Reactive groups: 1

Topological Properties
Globularity: 0.103851	Sterimol/B1: 4.14225	Sterimol/B2: 4.39852	Sterimol/B3: 6.5562
Sterimol/B4: 7.26781	Sterimol/L: 17.6607

Surface and Volume Properties
Accessible surface: 702.731	Positive charged surface: 432.557	Negative charged surface: 270.174	Volume: 385.5
Hydrophobic surface: 613.503	Hydrophilic surface: 89.228

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

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Ions/Tautomers related molecules: no related molecules available.