MMsINC Database Search


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MMsINC code: MMs01562089

Type: Neutral
Formula: C₂₄H₂₁NO₅

SMILES:

O1c2c(cc3CCCc3c2)C(=CC1=O)COC(=O)c1ccc(N2CCCC2=O)cc1

InChI:

InChI=1/C24H21NO5/c26-22-5-2-10-25(22)19-8-6-15(7-9-19)24(28)29-14-18-13-23(27)30-21-12-17-4-1-3-16(17)11-20(18)21/h6-9,11-13H,1-5,10,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.345 kcal/mol

Physical Properties
Molecular Weight: 403.434 g/mol	logS: -6.64631	SlogP: 3.46144	Reactive groups: 0

Topological Properties
Globularity: 0.00736938	Sterimol/B1: 2.49797	Sterimol/B2: 2.50999	Sterimol/B3: 3.10732
Sterimol/B4: 7.86094	Sterimol/L: 21.4626

Surface and Volume Properties
Accessible surface: 672.091	Positive charged surface: 411.618	Negative charged surface: 260.473	Volume: 373
Hydrophobic surface: 532.208	Hydrophilic surface: 139.883

Pharmacophoric Properties
Hydrogen bond donors: 0	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.