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ASINEX-ZINC00667358

MMsINC code: MMs00147208

Type: Ionized
Formula: C₂₃H₂₀NO₆-

SMILES:

o1c(cc(C(=O)NC(Cc2ccccc2)C(=O)[O-])c1C)-c1cc2OCCOc2cc1

InChI:

InChI=1/C23H21NO6/c1-14-17(22(25)24-18(23(26)27)11-15-5-3-2-4-6-15)13-20(30-14)16-7-8-19-21(12-16)29-10-9-28-19/h2-8,12-13,18H,9-11H2,1H3,(H,24,25)(H,26,27)/p-1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8857 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 406.414 g/mol	logS: -6.17349	SlogP: 2.11719	Reactive groups: 0

Topological Properties
Globularity: 0.051996	Sterimol/B1: 2.48557	Sterimol/B2: 2.49734	Sterimol/B3: 5.72397
Sterimol/B4: 8.52948	Sterimol/L: 18.8402

Surface and Volume Properties
Accessible surface: 664.795	Positive charged surface: 399.227	Negative charged surface: 265.568	Volume: 378.75
Hydrophobic surface: 536.524	Hydrophilic surface: 128.271

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
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:

MMs00147207
ASINEX-ZINC00667358