MMsINC Database Search


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MMsINC code: MMs01481265

Type: Neutral
Formula: C₂₅H₂₃NO₄

SMILES:

O(C(=O)c1ccccc1C(=O)N(C)c1ccccc1)CC(=O)c1cc(ccc1C)C

InChI:

InChI=1/C25H23NO4/c1-17-13-14-18(2)22(15-17)23(27)16-30-25(29)21-12-8-7-11-20(21)24(28)26(3)19-9-5-4-6-10-19/h4-15H,16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.436 kcal/mol

Physical Properties
Molecular Weight: 401.462 g/mol	logS: -6.6777	SlogP: 4.61974	Reactive groups: 0

Topological Properties
Globularity: 0.0356801	Sterimol/B1: 2.99259	Sterimol/B2: 3.31934	Sterimol/B3: 4.03054
Sterimol/B4: 10.5264	Sterimol/L: 16.8961

Surface and Volume Properties
Accessible surface: 689.006	Positive charged surface: 417.801	Negative charged surface: 271.205	Volume: 393
Hydrophobic surface: 627.019	Hydrophilic surface: 61.987

Pharmacophoric Properties
Hydrogen bond donors: 0	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.