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IBS-ZINC02107339

MMsINC code: MMs01786700

Type: Ionized
Formula: C₂₂H₂₀NO₆-

SMILES:

O1c2c(ccc(O)c2C)C(C)=C(CCC(=O)NC(C(=O)[O-])c2ccccc2)C1=O

InChI:

InChI=1/C22H21NO6/c1-12-15-8-10-17(24)13(2)20(15)29-22(28)16(12)9-11-18(25)23-19(21(26)27)14-6-4-3-5-7-14/h3-8,10,19,24H,9,11H2,1-2H3,(H,23,25)(H,26,27)/p-1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3956 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 394.403 g/mol	logS: -4.87011	SlogP: 1.87622	Reactive groups: 0

Topological Properties
Globularity: 0.0511101	Sterimol/B1: 2.1379	Sterimol/B2: 3.14364	Sterimol/B3: 4.58647
Sterimol/B4: 7.55095	Sterimol/L: 18.5178

Surface and Volume Properties
Accessible surface: 666.117	Positive charged surface: 364.959	Negative charged surface: 301.158	Volume: 365.125
Hydrophobic surface: 462.322	Hydrophilic surface: 203.795

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01786699
IBS-ZINC02107339