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MMsINC code: MMs03663687

Type: Tautomer
Formula: C₂₅H₂₁NO₄

SMILES:

O(C)c1cc(ccc1)C1N(Cc2ccccc2)C(=O)C(=O)C1C(=O)c1ccccc1

InChI:

InChI=1/C25H21NO4/c1-30-20-14-8-13-19(15-20)22-21(23(27)18-11-6-3-7-12-18)24(28)25(29)26(22)16-17-9-4-2-5-10-17/h2-15,21-22H,16H2,1H3/t21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.668 kcal/mol

Physical Properties
Molecular Weight: 399.446 g/mol	logS: -5.57922	SlogP: 4.2088	Reactive groups: 0

Topological Properties
Globularity: 0.211629	Sterimol/B1: 2.24452	Sterimol/B2: 4.61799	Sterimol/B3: 5.2025
Sterimol/B4: 9.22803	Sterimol/L: 15.7367

Surface and Volume Properties
Accessible surface: 624.474	Positive charged surface: 371.315	Negative charged surface: 253.158	Volume: 384.875
Hydrophobic surface: 516.259	Hydrophilic surface: 108.215

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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Parent related molecule:

MMs03663686
PUBCHEM-ZINC06294955