MMsINC Database Search


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MMsINC code: MMs02664614

Type: Ionized
Formula: C₁₆H₁₃N₂O₂-

SMILES:

O=C([O-])c1ccc(cc1)-c1[nH]c2cc(C)c(cc2n1)C

InChI:

InChI=1/C16H14N2O2/c1-9-7-13-14(8-10(9)2)18-15(17-13)11-3-5-12(6-4-11)16(19)20/h3-8H,1-2H3,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9114 kcal/mol

Physical Properties
Molecular Weight: 265.292 g/mol	logS: -5.66793	SlogP: 2.21024	Reactive groups: 0

Topological Properties
Globularity: 0.00560618	Sterimol/B1: 2.37776	Sterimol/B2: 2.39739	Sterimol/B3: 2.56929
Sterimol/B4: 5.5286	Sterimol/L: 16.1111

Surface and Volume Properties
Accessible surface: 498.166	Positive charged surface: 252.046	Negative charged surface: 246.12	Volume: 258.5
Hydrophobic surface: 373.711	Hydrophilic surface: 124.455

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02664613
PUBCHEM-ZINC00366997