MMsINC Database Search


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MMsINC code: MMs01463450

Type: Neutral
Formula: C₂₃H₂₃NO₆

SMILES:

O(CCC)c1ccc(cc1)C(=O)CCC(OCCN1C(=O)c2c(cccc2)C1=O)=O

InChI:

InChI=1/C23H23NO6/c1-2-14-29-17-9-7-16(8-10-17)20(25)11-12-21(26)30-15-13-24-22(27)18-5-3-4-6-19(18)23(24)28/h3-10H,2,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.96 kcal/mol

Physical Properties
Molecular Weight: 409.438 g/mol	logS: -4.78535	SlogP: 3.2777	Reactive groups: 1

Topological Properties
Globularity: 0.0516284	Sterimol/B1: 2.81321	Sterimol/B2: 4.23503	Sterimol/B3: 5.58098
Sterimol/B4: 6.12349	Sterimol/L: 22.0531

Surface and Volume Properties
Accessible surface: 728.023	Positive charged surface: 458.524	Negative charged surface: 269.499	Volume: 388.625
Hydrophobic surface: 565.319	Hydrophilic surface: 162.704

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.