MMsINC Database Search


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MMsINC code: MMs03946018

Type: Ionized
Formula: C₂₂H₁₄NO₃-

SMILES:

Oc1cc(\N=C\c2c3c(cc4c2cccc4)cccc3)ccc1C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6681 kcal/mol

Physical Properties
Molecular Weight: 340.358 g/mol	logS: -6.93328	SlogP: 3.8127	Reactive groups: 0

Topological Properties
Globularity: 0.0354649	Sterimol/B1: 2.45661	Sterimol/B2: 3.09912	Sterimol/B3: 3.49478
Sterimol/B4: 9.83155	Sterimol/L: 15.7294

Surface and Volume Properties
Accessible surface: 576.83	Positive charged surface: 267.363	Negative charged surface: 289.241	Volume: 321.125
Hydrophobic surface: 449.081	Hydrophilic surface: 127.749

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:

MMs03946017
TIMTEC-ZINC00132711