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NCID-ZINC04878900

MMsINC code: MMs02411755

Type: Tautomer
Formula: C₂₂H₂₃NO₄

SMILES:

O(C)c1ccc(cc1)C1CCC\C(=C(/O)\C(=O)NCc2ccccc2)\C1=O

InChI:

InChI=1/C22H23NO4/c1-27-17-12-10-16(11-13-17)18-8-5-9-19(20(18)24)21(25)22(26)23-14-15-6-3-2-4-7-15/h2-4,6-7,10-13,18,25H,5,8-9,14H2,1H3,(H,23,26)/b21-19-/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.281 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 365.429 g/mol	logS: -4.55391	SlogP: 3.9267	Reactive groups: 1

Topological Properties
Globularity: 0.0535112	Sterimol/B1: 2.14839	Sterimol/B2: 2.75869	Sterimol/B3: 4.4747
Sterimol/B4: 8.61389	Sterimol/L: 19.2789

Surface and Volume Properties
Accessible surface: 650.807	Positive charged surface: 431.616	Negative charged surface: 219.191	Volume: 356.125
Hydrophobic surface: 549.245	Hydrophilic surface: 101.562

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs02411753
NCID-ZINC04878900