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AURORAFEINCHEMIE-ZINC03195994

MMsINC code: MMs00455694

Type: Ionized
Formula: C₂₂H₂₀NO₆-

SMILES:

O1c2c(ccc(OC(C(=O)NC(Cc3ccccc3)C(=O)[O-])C)c2)C(=CC1=O)C

InChI:

InChI=1/C22H21NO6/c1-13-10-20(24)29-19-12-16(8-9-17(13)19)28-14(2)21(25)23-18(22(26)27)11-15-6-4-3-5-7-15/h3-10,12,14,18H,11H2,1-2H3,(H,23,25)(H,26,27)/p-1/t14-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5874 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 394.403 g/mol	logS: -5.73722	SlogP: 1.25357	Reactive groups: 0

Topological Properties
Globularity: 0.0932587	Sterimol/B1: 2.88919	Sterimol/B2: 4.1402	Sterimol/B3: 5.51741
Sterimol/B4: 6.69964	Sterimol/L: 17.2037

Surface and Volume Properties
Accessible surface: 644.811	Positive charged surface: 344.029	Negative charged surface: 300.782	Volume: 369.625
Hydrophobic surface: 444.964	Hydrophilic surface: 199.847

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00455693
AURORAFEINCHEMIE-ZINC03195994