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MMsINC code: MMs00734811

Type: Ionized
Formula: C₂₃H₃₂NO₃+

SMILES:

O1CC[NH+](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/p+1/t22-,23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.494 kcal/mol

Physical Properties
Molecular Weight: 370.513 g/mol	logS: -3.80594	SlogP: 2.5492	Reactive groups: 0

Topological Properties
Globularity: 0.182127	Sterimol/B1: 2.479	Sterimol/B2: 3.63049	Sterimol/B3: 4.04589
Sterimol/B4: 10.0153	Sterimol/L: 15.9055

Surface and Volume Properties
Accessible surface: 631.427	Positive charged surface: 486.26	Negative charged surface: 145.167	Volume: 394.625
Hydrophobic surface: 546.346	Hydrophilic surface: 85.081

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00734810
CHEMBRIDGE-ZINC02883313