MMsINC Database Search


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MMsINC code: MMs00854452

Type: Ionized
Formula: C₁₆H₁₄NO₃-

SMILES:

O=C([O-])c1ccc(N(Cc2ccccc2)C(=O)C)cc1

InChI:

InChI=1/C16H15NO3/c1-12(18)17(11-13-5-3-2-4-6-13)15-9-7-14(8-10-15)16(19)20/h2-10H,11H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8277 kcal/mol

Physical Properties
Molecular Weight: 268.292 g/mol	logS: -3.48609	SlogP: 1.8696	Reactive groups: 0

Topological Properties
Globularity: 0.141714	Sterimol/B1: 2.32596	Sterimol/B2: 2.99198	Sterimol/B3: 4.11848
Sterimol/B4: 7.35839	Sterimol/L: 14.4005

Surface and Volume Properties
Accessible surface: 485.14	Positive charged surface: 243.22	Negative charged surface: 241.92	Volume: 261.25
Hydrophobic surface: 355.054	Hydrophilic surface: 130.086

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:

MMs00854451
CHEMDIV-ZINC00522880