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MMsINC code: MMs03028646

Type: Neutral
Formula: C₂₃H₃₁NO₃

SMILES:

O(C(CCC)CN(CC)CC)C(=O)C(O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H31NO3/c1-4-13-21(18-24(5-2)6-3)27-22(25)23(26,19-14-9-7-10-15-19)20-16-11-8-12-17-20/h7-12,14-17,21,26H,4-6,13,18H2,1-3H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.424 kcal/mol

Physical Properties
Molecular Weight: 369.505 g/mol	logS: -4.92848	SlogP: 4.2877	Reactive groups: 0

Topological Properties
Globularity: 0.173713	Sterimol/B1: 2.2086	Sterimol/B2: 3.89886	Sterimol/B3: 4.1536
Sterimol/B4: 11.8801	Sterimol/L: 15.7714

Surface and Volume Properties
Accessible surface: 645.331	Positive charged surface: 435.503	Negative charged surface: 209.828	Volume: 388.625
Hydrophobic surface: 553.361	Hydrophilic surface: 91.97

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs03028647
PUBCHEM-ZINC03633990