MMsINC Database Search


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MMsINC code: MMs00656639

Type: Ionized
Formula: C₂₁H₁₆NO₄-

SMILES:

O(CC(=O)[O-])c1cc(NC(=O)c2ccc(cc2)-c2ccccc2)ccc1

InChI:

InChI=1/C21H17NO4/c23-20(24)14-26-19-8-4-7-18(13-19)22-21(25)17-11-9-16(10-12-17)15-5-2-1-3-6-15/h1-13H,14H2,(H,22,25)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0389 kcal/mol

Physical Properties
Molecular Weight: 346.362 g/mol	logS: -6.08792	SlogP: 2.7346	Reactive groups: 0

Topological Properties
Globularity: 0.0127175	Sterimol/B1: 2.80347	Sterimol/B2: 3.11142	Sterimol/B3: 4.5603
Sterimol/B4: 5.0033	Sterimol/L: 20.6545

Surface and Volume Properties
Accessible surface: 630.383	Positive charged surface: 321.122	Negative charged surface: 304.634	Volume: 330
Hydrophobic surface: 487.61	Hydrophilic surface: 142.773

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00656638
CHEMBRIDGE-ZINC01064537