MMsINC Database Search


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MMsINC code: MMs03011835

Type: Neutral
Formula: C₂₄H₁₉NO₄

SMILES:

Oc1ccccc1C(OCC(=O)c1c2c(n(C)c1-c1ccccc1)cccc2)=O

InChI:

InChI=1/C24H19NO4/c1-25-19-13-7-5-11-17(19)22(23(25)16-9-3-2-4-10-16)21(27)15-29-24(28)18-12-6-8-14-20(18)26/h2-14,26H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.254 kcal/mol

Physical Properties
Molecular Weight: 385.419 g/mol	logS: -6.083	SlogP: 4.9498	Reactive groups: 0

Topological Properties
Globularity: 0.0192816	Sterimol/B1: 2.94208	Sterimol/B2: 3.0537	Sterimol/B3: 6.54504
Sterimol/B4: 7.2485	Sterimol/L: 16.7635

Surface and Volume Properties
Accessible surface: 652.623	Positive charged surface: 377.349	Negative charged surface: 269.989	Volume: 369.375
Hydrophobic surface: 553.549	Hydrophilic surface: 99.074

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.