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MMsINC code: MMs03841948

Type: Tautomer
Formula: C₂₄H₂₇NO₄

SMILES:

O(C)c1cc2c(cc1OC)C(O)=C(CC1CCN(CC1)Cc1ccccc1)C2=O

InChI:

InChI=1/C24H27NO4/c1-28-21-13-18-19(14-22(21)29-2)24(27)20(23(18)26)12-16-8-10-25(11-9-16)15-17-6-4-3-5-7-17/h3-7,13-14,16,26H,8-12,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.872 kcal/mol

Physical Properties
Molecular Weight: 393.483 g/mol	logS: -4.27886	SlogP: 4.7379	Reactive groups: 1

Topological Properties
Globularity: 0.0673884	Sterimol/B1: 2.33313	Sterimol/B2: 3.21948	Sterimol/B3: 4.68584
Sterimol/B4: 9.20691	Sterimol/L: 18.5165

Surface and Volume Properties
Accessible surface: 688.09	Positive charged surface: 510.345	Negative charged surface: 177.745	Volume: 389.625
Hydrophobic surface: 597.224	Hydrophilic surface: 90.866

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs03841947
PUBCHEM-ZINC06693992