MMsINC Database Search


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MMsINC code: MMs03936740

Type: Ionized
Formula: C₁₇H₁₂NO₂-

SMILES:

O=C([O-])c1[nH]c(cc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C17H13NO2/c19-17(20)16-14(12-7-3-1-4-8-12)11-15(18-16)13-9-5-2-6-10-13/h1-11,18H,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8673 kcal/mol

Physical Properties
Molecular Weight: 262.288 g/mol	logS: -5.03243	SlogP: 2.7122	Reactive groups: 0

Topological Properties
Globularity: 0.0405866	Sterimol/B1: 2.85405	Sterimol/B2: 3.23368	Sterimol/B3: 3.30218
Sterimol/B4: 6.51826	Sterimol/L: 15.5359

Surface and Volume Properties
Accessible surface: 496.488	Positive charged surface: 247.948	Negative charged surface: 248.54	Volume: 257
Hydrophobic surface: 395.222	Hydrophilic surface: 101.266

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03936739
SPECS-ZINC04099943