MMsINC Database Search


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MMsINC code: MMs01562064

Type: Neutral
Formula: C₂₂H₁₉NO₅

SMILES:

O1c2c(ccc(c2)C)C(=CC1=O)COC(=O)c1ccc(N2CCCC2=O)cc1

InChI:

InChI=1/C22H19NO5/c1-14-4-9-18-16(12-21(25)28-19(18)11-14)13-27-22(26)15-5-7-17(8-6-15)23-10-2-3-20(23)24/h4-9,11-12H,2-3,10,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4534 kcal/mol

Physical Properties
Molecular Weight: 377.396 g/mol	logS: -5.75921	SlogP: 3.28122	Reactive groups: 0

Topological Properties
Globularity: 0.00605466	Sterimol/B1: 2.66399	Sterimol/B2: 2.9434	Sterimol/B3: 4.21819
Sterimol/B4: 5.84479	Sterimol/L: 21.1034

Surface and Volume Properties
Accessible surface: 645.478	Positive charged surface: 370.576	Negative charged surface: 274.902	Volume: 349.375
Hydrophobic surface: 501.484	Hydrophilic surface: 143.994

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.