MMsINC Database Search


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MMsINC code: MMs01529744

Type: Ionized
Formula: C₁₆H₁₂NO₂-

SMILES:

O=C([O-])Cn1c2c(cc1-c1ccccc1)cccc2

InChI:

InChI=1/C16H13NO2/c18-16(19)11-17-14-9-5-4-8-13(14)10-15(17)12-6-2-1-3-7-12/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)=48.271 kcal/mol

Physical Properties
Molecular Weight: 250.277 g/mol	logS: -4.22026	SlogP: 2.3246	Reactive groups: 0

Topological Properties
Globularity: 0.0773031	Sterimol/B1: 3.08338	Sterimol/B2: 3.22553	Sterimol/B3: 4.05039
Sterimol/B4: 5.89543	Sterimol/L: 13.8442

Surface and Volume Properties
Accessible surface: 460.277	Positive charged surface: 224.839	Negative charged surface: 230.112	Volume: 244.625
Hydrophobic surface: 387.399	Hydrophilic surface: 72.878

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

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Parent related molecule:

MMs01529743
ENAMINE-ZINC03888670