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AURORAFEINCHEMIE-ZINC04084574

MMsINC code: MMs00467836

Type: Ionized
Formula: C₂₂H₂₀NO₅-

SMILES:

O1c2c(C=C(c3cc(ccc3)C(=O)NC(C(CC)C)C(=O)[O-])C1=O)cccc2

InChI:

InChI=1/C22H21NO5/c1-3-13(2)19(21(25)26)23-20(24)16-9-6-8-14(11-16)17-12-15-7-4-5-10-18(15)28-22(17)27/h4-13,19H,3H2,1-2H3,(H,23,24)(H,25,26)/p-1/t13-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1197 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 378.404 g/mol	logS: -6.19688	SlogP: 2.0406	Reactive groups: 0

Topological Properties
Globularity: 0.0585884	Sterimol/B1: 2.4826	Sterimol/B2: 3.2819	Sterimol/B3: 5.35713
Sterimol/B4: 7.42442	Sterimol/L: 18.1416

Surface and Volume Properties
Accessible surface: 634.471	Positive charged surface: 341.032	Negative charged surface: 293.439	Volume: 361.25
Hydrophobic surface: 434.534	Hydrophilic surface: 199.937

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00467835
AURORAFEINCHEMIE-ZINC04084574