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AURORAFEINCHEMIE-ZINC02102702

MMsINC code: MMs00449961

Type: Ionized
Formula: C₂₁H₁₈NO₆-

SMILES:

O1c2c(ccc(O)c2C)C(=CC1=O)CC(=O)NC(Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C21H19NO6/c1-12-17(23)8-7-15-14(11-19(25)28-20(12)15)10-18(24)22-16(21(26)27)9-13-5-3-2-4-6-13/h2-8,11,16,23H,9-10H2,1H3,(H,22,24)(H,26,27)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6686 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 380.376 g/mol	logS: -4.71926	SlogP: 0.87049	Reactive groups: 0

Topological Properties
Globularity: 0.0872697	Sterimol/B1: 3.22852	Sterimol/B2: 3.81269	Sterimol/B3: 5.35894
Sterimol/B4: 6.42549	Sterimol/L: 14.795

Surface and Volume Properties
Accessible surface: 586.809	Positive charged surface: 323.93	Negative charged surface: 262.879	Volume: 350.375
Hydrophobic surface: 371.795	Hydrophilic surface: 215.014

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:

MMs00449960
AURORAFEINCHEMIE-ZINC02102702