MMsINC Database Search


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MMsINC code: MMs00467911

Type: Ionized
Formula: C₂₁H₁₈NO₅-

SMILES:

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

InChI:

InChI=1/C21H19NO5/c1-12(2)18(20(24)25)22-19(23)15-8-5-7-13(10-15)16-11-14-6-3-4-9-17(14)27-21(16)26/h3-12,18H,1-2H3,(H,22,23)(H,24,25)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9575 kcal/mol

Physical Properties
Molecular Weight: 364.377 g/mol	logS: -5.68166	SlogP: 1.6505	Reactive groups: 0

Topological Properties
Globularity: 0.0521831	Sterimol/B1: 2.37467	Sterimol/B2: 4.32379	Sterimol/B3: 5.16454
Sterimol/B4: 5.41319	Sterimol/L: 18.5113

Surface and Volume Properties
Accessible surface: 616.246	Positive charged surface: 327.285	Negative charged surface: 288.961	Volume: 340.5
Hydrophobic surface: 416.484	Hydrophilic surface: 199.762

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

MMs00467910
AURORAFEINCHEMIE-ZINC04084910