MMsINC Database Search


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MMsINC code: MMs01555899

Type: Neutral
Formula: C₂₂H₂₇NO₄

SMILES:

O(C)c1cc2c(cc1C(OC(C(=O)N1C(CCCC1C)C)C)=O)cccc2

InChI:

InChI=1/C22H27NO4/c1-14-8-7-9-15(2)23(14)21(24)16(3)27-22(25)19-12-17-10-5-6-11-18(17)13-20(19)26-4/h5-6,10-16H,7-9H2,1-4H3/t14-,15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.568 kcal/mol

Physical Properties
Molecular Weight: 369.461 g/mol	logS: -5.49723	SlogP: 4.1832	Reactive groups: 0

Topological Properties
Globularity: 0.0459453	Sterimol/B1: 2.17039	Sterimol/B2: 4.51506	Sterimol/B3: 5.44777
Sterimol/B4: 7.17154	Sterimol/L: 17.9099

Surface and Volume Properties
Accessible surface: 642.098	Positive charged surface: 431.834	Negative charged surface: 199.826	Volume: 364.875
Hydrophobic surface: 543.406	Hydrophilic surface: 98.692

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.