MMsINC Database Search


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MMsINC code: MMs02308024

Type: Neutral
Formula: C₂₃H₂₃NO₄

SMILES:

O(C(=O)N(C(C(O)c1ccccc1)c1ccccc1)CCO)c1ccccc1

InChI:

InChI=1/C23H23NO4/c25-17-16-24(23(27)28-20-14-8-3-9-15-20)21(18-10-4-1-5-11-18)22(26)19-12-6-2-7-13-19/h1-15,21-22,25-26H,16-17H2/t21-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171 kcal/mol

Physical Properties
Molecular Weight: 377.44 g/mol	logS: -4.59699	SlogP: 4.1456	Reactive groups: 0

Topological Properties
Globularity: 0.191283	Sterimol/B1: 3.94517	Sterimol/B2: 4.24688	Sterimol/B3: 4.68481
Sterimol/B4: 6.17115	Sterimol/L: 16.156

Surface and Volume Properties
Accessible surface: 584.808	Positive charged surface: 364.831	Negative charged surface: 219.977	Volume: 363.5
Hydrophobic surface: 532.83	Hydrophilic surface: 51.978

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.