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CHEMDIV-ZINC04583974

MMsINC code: MMs00938436

Type: Ionized
Formula: C₂₄H₃₄NO₃+

SMILES:

O1CC[NH+](CC1)CC(C(O)(CCCC)c1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C24H33NO3/c1-3-4-14-24(26,21-10-12-22(27-2)13-11-21)23(20-8-6-5-7-9-20)19-25-15-17-28-18-16-25/h5-13,23,26H,3-4,14-19H2,1-2H3/p+1/t23-,24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.372 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 384.54 g/mol	logS: -4.63461	SlogP: 3.0834	Reactive groups: 0

Topological Properties
Globularity: 0.174083	Sterimol/B1: 2.35674	Sterimol/B2: 3.81878	Sterimol/B3: 3.94965
Sterimol/B4: 12.6513	Sterimol/L: 16.5937

Surface and Volume Properties
Accessible surface: 679.027	Positive charged surface: 531.213	Negative charged surface: 147.815	Volume: 410.125
Hydrophobic surface: 604.327	Hydrophilic surface: 74.7

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:

MMs00938435
CHEMDIV-ZINC04583974