MMsINC Database Search


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MMsINC code: MMs03304587

Type: Ionized
Formula: C₁₈H₁₆NO₂-

SMILES:

O=C([O-])C(C)c1c2c(n(c1)Cc1ccccc1)cccc2

InChI:

InChI=1/C18H17NO2/c1-13(18(20)21)16-12-19(11-14-7-3-2-4-8-14)17-10-6-5-9-15(16)17/h2-10,12-13H,11H2,1H3,(H,20,21)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7957 kcal/mol

Physical Properties
Molecular Weight: 278.331 g/mol	logS: -3.82978	SlogP: 2.8094	Reactive groups: 0

Topological Properties
Globularity: 0.146338	Sterimol/B1: 2.27689	Sterimol/B2: 2.42629	Sterimol/B3: 4.85084
Sterimol/B4: 7.96628	Sterimol/L: 13.7076

Surface and Volume Properties
Accessible surface: 512.852	Positive charged surface: 277.809	Negative charged surface: 231.038	Volume: 282.375
Hydrophobic surface: 404.865	Hydrophilic surface: 107.987

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03304586
PUBCHEM-ZINC05550775