MMsINC Database Search


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MMsINC code: MMs02351414

Type: Ionized
Formula: C₂₀H₁₄NO₃-

SMILES:

O=C(Nc1c2c3c(CCc3cc1)ccc2C(=O)[O-])c1ccccc1

InChI:

InChI=1/C20H15NO3/c22-19(14-4-2-1-3-5-14)21-16-11-9-13-7-6-12-8-10-15(20(23)24)18(16)17(12)13/h1-5,8-11H,6-7H2,(H,21,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6011 kcal/mol

Physical Properties
Molecular Weight: 316.336 g/mol	logS: -6.3084	SlogP: 2.55414	Reactive groups: 0

Topological Properties
Globularity: 0.0281134	Sterimol/B1: 2.87471	Sterimol/B2: 3.04662	Sterimol/B3: 5.17324
Sterimol/B4: 5.32654	Sterimol/L: 15.691

Surface and Volume Properties
Accessible surface: 529.135	Positive charged surface: 282.601	Negative charged surface: 235.432	Volume: 296.75
Hydrophobic surface: 439.738	Hydrophilic surface: 89.397

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

MMs02351413
NCID-ZINC01727940