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MMsINC code: MMs01778748

Type: Neutral
Formula: C₂₃H₃₁NO₃

SMILES:

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

InChI:

InChI=1/C23H31NO3/c1-5-24(6-2)17-18(3)19(4)27-22(25)23(26,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18-19,26H,5-6,17H2,1-4H3/t18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.281 kcal/mol

Physical Properties
Molecular Weight: 369.505 g/mol	logS: -4.61503	SlogP: 4.1436	Reactive groups: 0

Topological Properties
Globularity: 0.121512	Sterimol/B1: 2.16988	Sterimol/B2: 5.06523	Sterimol/B3: 6.10487
Sterimol/B4: 6.61331	Sterimol/L: 16.8372

Surface and Volume Properties
Accessible surface: 669.833	Positive charged surface: 426.371	Negative charged surface: 243.462	Volume: 388.75
Hydrophobic surface: 555.431	Hydrophilic surface: 114.402

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01778749
IBS-ZINC01841035