MMsINC Database Search


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MMsINC code: MMs01331370

Type: Neutral
Formula: C₂₅H₁₉NO₄

SMILES:

O(C(=O)c1c2c(cc3c1cccc3)cccc2)CC(=O)Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C25H19NO4/c1-16(27)17-10-12-20(13-11-17)26-23(28)15-30-25(29)24-21-8-4-2-6-18(21)14-19-7-3-5-9-22(19)24/h2-14H,15H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.72 kcal/mol

Physical Properties
Molecular Weight: 397.43 g/mol	logS: -7.83107	SlogP: 4.9911	Reactive groups: 0

Topological Properties
Globularity: 0.0632413	Sterimol/B1: 3.07221	Sterimol/B2: 5.44631	Sterimol/B3: 5.86088
Sterimol/B4: 6.29716	Sterimol/L: 19.0385

Surface and Volume Properties
Accessible surface: 693.533	Positive charged surface: 354.591	Negative charged surface: 315.052	Volume: 377.125
Hydrophobic surface: 573.145	Hydrophilic surface: 120.388

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.