MMsINC Database Search


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MMsINC code: MMs02200467

Type: Ionized
Formula: C₂₂H₁₄NO₃-

SMILES:

Oc1ccc(\N=C\c2ccc(cc2)C#Cc2ccccc2)cc1C(=O)[O-]

InChI:

InChI=1/C22H15NO3/c24-21-13-12-19(14-20(21)22(25)26)23-15-18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-5,8-15,24H,(H,25,26)/p-1/b23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7968 kcal/mol

Physical Properties
Molecular Weight: 340.358 g/mol	logS: -5.84722	SlogP: 2.90611	Reactive groups: 0

Topological Properties
Globularity: 0.0259732	Sterimol/B1: 3.28195	Sterimol/B2: 3.98869	Sterimol/B3: 4.26029
Sterimol/B4: 4.74408	Sterimol/L: 21.6848

Surface and Volume Properties
Accessible surface: 643.136	Positive charged surface: 314.249	Negative charged surface: 328.886	Volume: 330.875
Hydrophobic surface: 513.421	Hydrophilic surface: 129.715

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:

MMs02200466
NANOSIN-ZINC01951027