MMsINC Database Search


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MMsINC code: MMs02565596

Type: Neutral
Formula: C₂₃H₂₃NO₅

SMILES:

O1c2c(ccc(c2)C)C(=O)C(OCC(=O)N2CCOCC2)=C1c1ccc(cc1)C

InChI:

InChI=1/C23H23NO5/c1-15-3-6-17(7-4-15)22-23(28-14-20(25)24-9-11-27-12-10-24)21(26)18-8-5-16(2)13-19(18)29-22/h3-8,13H,9-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.631 kcal/mol

Physical Properties
Molecular Weight: 393.439 g/mol	logS: -5.9408	SlogP: 3.12274	Reactive groups: 1

Topological Properties
Globularity: 0.0851277	Sterimol/B1: 2.43283	Sterimol/B2: 3.87312	Sterimol/B3: 4.46538
Sterimol/B4: 9.94932	Sterimol/L: 17.8834

Surface and Volume Properties
Accessible surface: 673.489	Positive charged surface: 456.964	Negative charged surface: 216.525	Volume: 376.5
Hydrophobic surface: 595.199	Hydrophilic surface: 78.29

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.