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ASINEX-ZINC04838411

MMsINC code: MMs00376684

Type: Ionized
Formula: C₂₃H₃₀NO₄-

SMILES:

o1c(cc(C(=O)NCCCCCCCCCCC(=O)[O-])c1C)-c1ccccc1

InChI:

InChI=1/C23H31NO4/c1-18-20(17-21(28-18)19-13-9-8-10-14-19)23(27)24-16-12-7-5-3-2-4-6-11-15-22(25)26/h8-10,13-14,17H,2-7,11-12,15-16H2,1H3,(H,24,27)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.3222 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 384.496 g/mol	logS: -7.15785	SlogP: 4.24562	Reactive groups: 0

Topological Properties
Globularity: 0.00665121	Sterimol/B1: 1.99766	Sterimol/B2: 2.37388	Sterimol/B3: 2.39756
Sterimol/B4: 9.60374	Sterimol/L: 26.2574

Surface and Volume Properties
Accessible surface: 771.213	Positive charged surface: 507.505	Negative charged surface: 263.709	Volume: 399.75
Hydrophobic surface: 630.624	Hydrophilic surface: 140.589

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00376683
ASINEX-ZINC04838411