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ASINEX-ZINC02078986

MMsINC code: MMs00263472

Type: Ionized
Formula: C₂₄H₂₂NO₄-

SMILES:

O=C1N(CCCCCC(=O)[O-])C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3

InChI:

InChI=1/C24H23NO4/c26-18(27)12-2-1-7-13-25-23(28)21-19-14-8-3-4-9-15(14)20(22(21)24(25)29)17-11-6-5-10-16(17)19/h3-6,8-11,19-22H,1-2,7,12-13H2,(H,26,27)/p-1/t19-,20+,21-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7213 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 388.443 g/mol	logS: -4.10241	SlogP: 2.1889	Reactive groups: 0

Topological Properties
Globularity: 0.088281	Sterimol/B1: 2.17706	Sterimol/B2: 3.72531	Sterimol/B3: 4.60221
Sterimol/B4: 8.60953	Sterimol/L: 18.8246

Surface and Volume Properties
Accessible surface: 654.831	Positive charged surface: 377.695	Negative charged surface: 277.136	Volume: 371.125
Hydrophobic surface: 488.372	Hydrophilic surface: 166.459

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

MMs00263471
ASINEX-ZINC02078986