MMsINC Database Search


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MMsINC code: MMs02340267

Type: Ionized
Formula: C₁₅H₁₃NO₂

SMILES:

O=C([O-])C[n+]1ccc(cc1)\C=C\c1ccccc1

InChI:

InChI=1/C15H13NO2/c17-15(18)12-16-10-8-14(9-11-16)7-6-13-4-2-1-3-5-13/h1-11H,12H2/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2547 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -3.12683	SlogP: 1.1608	Reactive groups: 0

Topological Properties
Globularity: 0.025347	Sterimol/B1: 2.69348	Sterimol/B2: 3.43292	Sterimol/B3: 3.76395
Sterimol/B4: 3.89311	Sterimol/L: 15.7648

Surface and Volume Properties
Accessible surface: 481.007	Positive charged surface: 279.397	Negative charged surface: 201.61	Volume: 240.75
Hydrophobic surface: 361.543	Hydrophilic surface: 119.464

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

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Parent related molecule:

MMs02340266
NCID-ZINC01713878