MMsINC Database Search


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MMsINC code: MMs00042050

Type: Ionized
Formula: C₁₈H₁₄NO₃-

SMILES:

o1c(c(nc1CCC(=O)[O-])-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1377 kcal/mol

Physical Properties
Molecular Weight: 292.314 g/mol	logS: -4.99483	SlogP: 2.69107	Reactive groups: 0

Topological Properties
Globularity: 0.0895077	Sterimol/B1: 2.8446	Sterimol/B2: 2.98402	Sterimol/B3: 3.54555
Sterimol/B4: 9.41917	Sterimol/L: 14.2964

Surface and Volume Properties
Accessible surface: 544.931	Positive charged surface: 297.243	Negative charged surface: 247.688	Volume: 284.75
Hydrophobic surface: 426.447	Hydrophilic surface: 118.484

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00042049
APOLLO-ZINC00001863