MMsINC Database Search


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MMsINC code: MMs00042925

Type: Ionized
Formula: C₁₈H₁₄NO₂-

SMILES:

O=C([O-])c1cc(n(c1C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C18H15NO2/c1-13-16(18(20)21)12-17(14-8-4-2-5-9-14)19(13)15-10-6-3-7-11-15/h2-12H,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7444 kcal/mol

Physical Properties
Molecular Weight: 276.315 g/mol	logS: -4.48439	SlogP: 2.81622	Reactive groups: 0

Topological Properties
Globularity: 0.130127	Sterimol/B1: 2.82298	Sterimol/B2: 3.94748	Sterimol/B3: 6.16237
Sterimol/B4: 6.54096	Sterimol/L: 12.9039

Surface and Volume Properties
Accessible surface: 495.436	Positive charged surface: 261.806	Negative charged surface: 233.63	Volume: 274.625
Hydrophobic surface: 399.9	Hydrophilic surface: 95.536

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:

MMs00042924
APOLLO-ZINC00113686