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ASINEX-ZINC04838411

MMsINC code: MMs00376683

Type: Neutral
Formula: C₂₃H₃₁NO₄

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3714 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 385.504 g/mol	logS: -6.8974	SlogP: 5.58032	Reactive groups: 0

Topological Properties
Globularity: 0.00654916	Sterimol/B1: 1.969	Sterimol/B2: 2.37662	Sterimol/B3: 2.51214
Sterimol/B4: 9.73238	Sterimol/L: 26.4603

Surface and Volume Properties
Accessible surface: 769.67	Positive charged surface: 516.855	Negative charged surface: 252.815	Volume: 398.75
Hydrophobic surface: 628.616	Hydrophilic surface: 141.054

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs00376684
ASINEX-ZINC04838411