MMsINC Database Search


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MMsINC code: MMs02710082

Type: Ionized
Formula: C₁₆H₁₂NO₂-

SMILES:

O=C([O-])c1cc(ccc1)Cn1c2c(cccc2)cc1

InChI:

InChI=1/C16H13NO2/c18-16(19)14-6-3-4-12(10-14)11-17-9-8-13-5-1-2-7-15(13)17/h1-10H,11H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1867 kcal/mol

Physical Properties
Molecular Weight: 250.277 g/mol	logS: -3.56654	SlogP: 2.3195	Reactive groups: 0

Topological Properties
Globularity: 0.151138	Sterimol/B1: 2.9797	Sterimol/B2: 3.92565	Sterimol/B3: 4.10908
Sterimol/B4: 6.57478	Sterimol/L: 13.9726

Surface and Volume Properties
Accessible surface: 474.869	Positive charged surface: 231.702	Negative charged surface: 237.871	Volume: 247.375
Hydrophobic surface: 361.912	Hydrophilic surface: 112.957

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02710081
PUBCHEM-ZINC00582587