MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02229315

Type: Ionized
Formula: C₁₇H₁₂NO₂-

SMILES:

O=C([O-])c1cc([nH]c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C17H13NO2/c19-17(20)14-11-15(12-7-3-1-4-8-12)18-16(14)13-9-5-2-6-10-13/h1-11,18H,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9476 kcal/mol

Physical Properties
Molecular Weight: 262.288 g/mol	logS: -4.84831	SlogP: 2.7122	Reactive groups: 0

Topological Properties
Globularity: 0.0412673	Sterimol/B1: 2.83812	Sterimol/B2: 3.12647	Sterimol/B3: 3.36002
Sterimol/B4: 6.88256	Sterimol/L: 15.0258

Surface and Volume Properties
Accessible surface: 495.301	Positive charged surface: 241.968	Negative charged surface: 253.333	Volume: 256.375
Hydrophobic surface: 391.268	Hydrophilic surface: 104.033

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs02229314
NCID-ZINC01568436