MMsINC Database Search


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MMsINC code: MMs01888914

Type: Ionized
Formula: C₁₄H₁₂NO₂-

SMILES:

O=C([O-])\C=C(/C=C/c1c2c([nH]c1)cccc2)\C

InChI:

InChI=1/C14H13NO2/c1-10(8-14(16)17)6-7-11-9-15-13-5-3-2-4-12(11)13/h2-9,15H,1H3,(H,16,17)/p-1/b7-6+,10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7981 kcal/mol

Physical Properties
Molecular Weight: 226.255 g/mol	logS: -3.56012	SlogP: 1.8773	Reactive groups: 0

Topological Properties
Globularity: 0.00791387	Sterimol/B1: 2.39374	Sterimol/B2: 2.72842	Sterimol/B3: 2.78793
Sterimol/B4: 5.86897	Sterimol/L: 15.4583

Surface and Volume Properties
Accessible surface: 458.494	Positive charged surface: 216.371	Negative charged surface: 236.692	Volume: 226.5
Hydrophobic surface: 307.824	Hydrophilic surface: 150.67

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01888913
IBS-ZINC04692944