MMsINC Database Search


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MMsINC code: MMs00116313

Type: Ionized
Formula: C₁₇H₁₄NO₂-

SMILES:

O=C([O-])CCn1c2c(cc1-c1ccccc1)cccc2

InChI:

InChI=1/C17H15NO2/c19-17(20)10-11-18-15-9-5-4-8-14(15)12-16(18)13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1455 kcal/mol

Physical Properties
Molecular Weight: 264.304 g/mol	logS: -4.10218	SlogP: 2.7147	Reactive groups: 0

Topological Properties
Globularity: 0.105501	Sterimol/B1: 3.33808	Sterimol/B2: 3.36547	Sterimol/B3: 3.78133
Sterimol/B4: 7.41763	Sterimol/L: 13.8846

Surface and Volume Properties
Accessible surface: 496.443	Positive charged surface: 252.591	Negative charged surface: 237.905	Volume: 263
Hydrophobic surface: 400.175	Hydrophilic surface: 96.268

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:

MMs00116312
ASINEX-ZINC00312117