MMsINC Database Search


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MMsINC code: MMs01529878

Type: Ionized
Formula: C₁₇H₁₄NO₂-

SMILES:

O=C([O-])\C=C\c1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C17H15NO2/c1-2-18-15-6-4-3-5-13(15)14-11-12(7-9-16(14)18)8-10-17(19)20/h3-11H,2H2,1H3,(H,19,20)/p-1/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0524 kcal/mol

Physical Properties
Molecular Weight: 264.304 g/mol	logS: -4.47835	SlogP: 2.8439	Reactive groups: 0

Topological Properties
Globularity: 0.0303664	Sterimol/B1: 2.1074	Sterimol/B2: 2.41285	Sterimol/B3: 3.42147
Sterimol/B4: 8.3733	Sterimol/L: 15.3466

Surface and Volume Properties
Accessible surface: 497.705	Positive charged surface: 249.967	Negative charged surface: 236.692	Volume: 262.625
Hydrophobic surface: 365.92	Hydrophilic surface: 131.785

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:

MMs01529877
ENAMINE-ZINC03888840