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AURORAFEINCHEMIE-ZINC02152291

MMsINC code: MMs00451717

Type: Ionized
Formula: C₂₂H₂₀NO₆-

SMILES:

O1c2c(ccc(OC)c2)C(C)=C(CC(=O)NC(Cc2ccccc2)C(=O)[O-])C1=O

InChI:

InChI=1/C22H21NO6/c1-13-16-9-8-15(28-2)11-19(16)29-22(27)17(13)12-20(24)23-18(21(25)26)10-14-6-4-3-5-7-14/h3-9,11,18H,10,12H2,1-2H3,(H,23,24)(H,25,26)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.632 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 394.403 g/mol	logS: -5.30152	SlogP: 1.25517	Reactive groups: 0

Topological Properties
Globularity: 0.0791467	Sterimol/B1: 3.37968	Sterimol/B2: 3.61812	Sterimol/B3: 4.49273
Sterimol/B4: 8.15704	Sterimol/L: 17.1702

Surface and Volume Properties
Accessible surface: 647.269	Positive charged surface: 385.781	Negative charged surface: 261.488	Volume: 367.75
Hydrophobic surface: 482.733	Hydrophilic surface: 164.536

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:

MMs00451716
AURORAFEINCHEMIE-ZINC02152291