MMsINC Database Search


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MMsINC code: MMs01178385

Type: Neutral
Formula: C₂₅H₂₃NO₅

SMILES:

O1c2c(OC1)cccc2CN(C(=O)c1ccccc1C(OC)=O)CCc1ccccc1

InChI:

InChI=1/C25H23NO5/c1-29-25(28)21-12-6-5-11-20(21)24(27)26(15-14-18-8-3-2-4-9-18)16-19-10-7-13-22-23(19)31-17-30-22/h2-13H,14-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.674 kcal/mol

Physical Properties
Molecular Weight: 417.461 g/mol	logS: -5.35912	SlogP: 4.35337	Reactive groups: 0

Topological Properties
Globularity: 0.261223	Sterimol/B1: 2.30332	Sterimol/B2: 2.4437	Sterimol/B3: 7.55774
Sterimol/B4: 11.0306	Sterimol/L: 14.7841

Surface and Volume Properties
Accessible surface: 672.423	Positive charged surface: 434.417	Negative charged surface: 238.006	Volume: 402.125
Hydrophobic surface: 590.077	Hydrophilic surface: 82.346

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.