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CHEMBRIDGE-ZINC00938377

MMsINC code: MMs00645947

Type: Ionized
Formula: C₂₃H₄₀NO₃+

SMILES:

O1CC[NH+](CC1)CC(O)COc1ccc(cc1C(CC)(C)C)C(CC)(C)C

InChI:

InChI=1/C23H39NO3/c1-7-22(3,4)18-9-10-21(20(15-18)23(5,6)8-2)27-17-19(25)16-24-11-13-26-14-12-24/h9-10,15,19,25H,7-8,11-14,16-17H2,1-6H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.828 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 378.577 g/mol	logS: -6.15385	SlogP: 2.7166	Reactive groups: 0

Topological Properties
Globularity: 0.0541784	Sterimol/B1: 2.5664	Sterimol/B2: 3.57077	Sterimol/B3: 3.92613
Sterimol/B4: 8.98312	Sterimol/L: 18.9186

Surface and Volume Properties
Accessible surface: 699.379	Positive charged surface: 548.238	Negative charged surface: 151.142	Volume: 420.75
Hydrophobic surface: 555.384	Hydrophilic surface: 143.995

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

MMs00645946
CHEMBRIDGE-ZINC00938377