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MMsINC code: MMs00734808

Type: Neutral
Formula: C₂₃H₃₁NO₃

SMILES:

O1CCN(CC1)CC(C(O)(C(C)C)c1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C23H31NO3/c1-18(2)23(25,20-9-11-21(26-3)12-10-20)22(19-7-5-4-6-8-19)17-24-13-15-27-16-14-24/h4-12,18,22,25H,13-17H2,1-3H3/t22-,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.602 kcal/mol

Physical Properties
Molecular Weight: 369.505 g/mol	logS: -3.83033	SlogP: 3.9663	Reactive groups: 0

Topological Properties
Globularity: 0.223036	Sterimol/B1: 2.36959	Sterimol/B2: 3.73491	Sterimol/B3: 4.10027
Sterimol/B4: 9.76613	Sterimol/L: 15.1811

Surface and Volume Properties
Accessible surface: 617.101	Positive charged surface: 463.513	Negative charged surface: 153.588	Volume: 383.625
Hydrophobic surface: 544.765	Hydrophilic surface: 72.336

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

MMs00734809
CHEMBRIDGE-ZINC02883312