MMsINC Database Search


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MMsINC code: MMs01510703

Type: Neutral
Formula: C₂₅H₁₉NO₅

SMILES:

O=C1N(CCOC(=O)c2ccccc2C(=O)c2ccc(cc2)C)C(=O)c2c1cccc2

InChI:

InChI=1/C25H19NO5/c1-16-10-12-17(13-11-16)22(27)18-6-2-5-9-21(18)25(30)31-15-14-26-23(28)19-7-3-4-8-20(19)24(26)29/h2-13H,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2472 kcal/mol

Physical Properties
Molecular Weight: 413.429 g/mol	logS: -6.65753	SlogP: 3.67902	Reactive groups: 0

Topological Properties
Globularity: 0.0773681	Sterimol/B1: 2.84708	Sterimol/B2: 2.97205	Sterimol/B3: 5.32749
Sterimol/B4: 8.95069	Sterimol/L: 18.55

Surface and Volume Properties
Accessible surface: 680.613	Positive charged surface: 383.776	Negative charged surface: 296.836	Volume: 389.625
Hydrophobic surface: 570.314	Hydrophilic surface: 110.299

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.