MMsINC Database Search


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MMsINC code: MMs03415275

Type: Neutral
Formula: C₂₃H₂₉NO₄

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)\C=C/c1ccc(OCCCC)cc1

InChI:

InChI=1/C23H29NO4/c1-4-5-16-28-20-10-6-18(7-11-20)9-13-23(25)24-15-14-19-8-12-21(26-2)22(17-19)27-3/h6-13,17H,4-5,14-16H2,1-3H3,(H,24,25)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.39 kcal/mol

Physical Properties
Molecular Weight: 383.488 g/mol	logS: -5.06154	SlogP: 4.25477	Reactive groups: 0

Topological Properties
Globularity: 0.0939111	Sterimol/B1: 2.38273	Sterimol/B2: 4.29723	Sterimol/B3: 5.0557
Sterimol/B4: 11.7136	Sterimol/L: 17.7641

Surface and Volume Properties
Accessible surface: 747.665	Positive charged surface: 557.03	Negative charged surface: 190.634	Volume: 392.75
Hydrophobic surface: 668.349	Hydrophilic surface: 79.316

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.