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IBS-ZINC02108298

MMsINC code: MMs01786968

Type: Ionized
Formula: C₂₂H₂₀NO₆-

SMILES:

O1c2c(ccc(OC)c2)C(C)=C(CCC(=O)NC(C(=O)[O-])c2ccccc2)C1=O

InChI:

InChI=1/C22H21NO6/c1-13-16-9-8-15(28-2)12-18(16)29-22(27)17(13)10-11-19(24)23-20(21(25)26)14-6-4-3-5-7-14/h3-9,12,20H,10-11H2,1-2H3,(H,23,24)(H,25,26)/p-1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0093 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 394.403 g/mol	logS: -5.12197	SlogP: 1.8708	Reactive groups: 0

Topological Properties
Globularity: 0.0495982	Sterimol/B1: 2.64944	Sterimol/B2: 2.84281	Sterimol/B3: 5.21545
Sterimol/B4: 6.48833	Sterimol/L: 20.1534

Surface and Volume Properties
Accessible surface: 671.305	Positive charged surface: 392.163	Negative charged surface: 279.142	Volume: 367.5
Hydrophobic surface: 489.301	Hydrophilic surface: 182.004

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:

MMs01786967
IBS-ZINC02108298