MMsINC Database Search


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MMsINC code: MMs00141341

Type: Ionized
Formula: C₁₇H₁₄NO₂-

SMILES:

O=C([O-])CCc1n2c(cc1-c1ccccc1)C=CC=C2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2147 kcal/mol

Physical Properties
Molecular Weight: 264.304 g/mol	logS: -3.52836	SlogP: 2.33507	Reactive groups: 0

Topological Properties
Globularity: 0.126343	Sterimol/B1: 3.60718	Sterimol/B2: 3.63974	Sterimol/B3: 4.00727
Sterimol/B4: 7.23191	Sterimol/L: 13.8013

Surface and Volume Properties
Accessible surface: 494.371	Positive charged surface: 255.308	Negative charged surface: 239.063	Volume: 262
Hydrophobic surface: 396.541	Hydrophilic surface: 97.83

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:

MMs00141340
ASINEX-ZINC00617243