MMsINC Database Search


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MMsINC code: MMs02689556

Type: Ionized
Formula: C₁₇H₁₄NO₂-

SMILES:

O=C([O-])c1c2c(n(CC)c1-c1ccccc1)cccc2

InChI:

InChI=1/C17H15NO2/c1-2-18-14-11-7-6-10-13(14)15(17(19)20)16(18)12-8-4-3-5-9-12/h3-11H,2H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9019 kcal/mol

Physical Properties
Molecular Weight: 264.304 g/mol	logS: -4.52103	SlogP: 2.9581	Reactive groups: 0

Topological Properties
Globularity: 0.116429	Sterimol/B1: 2.48281	Sterimol/B2: 2.83487	Sterimol/B3: 4.40859
Sterimol/B4: 8.49255	Sterimol/L: 13.9183

Surface and Volume Properties
Accessible surface: 475.798	Positive charged surface: 257.607	Negative charged surface: 212.972	Volume: 262
Hydrophobic surface: 379.186	Hydrophilic surface: 96.612

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:

MMs02689555
PUBCHEM-ZINC00480363