MMsINC Database Search


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MMsINC code: MMs00546834

Type: Ionized
Formula: C₁₅H₁₂NO₂-

SMILES:

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

InChI:

InChI=1/C15H13NO2/c1-2-16-13-6-4-3-5-11(13)12-9-10(15(17)18)7-8-14(12)16/h3-9H,2H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0363 kcal/mol

Physical Properties
Molecular Weight: 238.266 g/mol	logS: -3.97253	SlogP: 2.4443	Reactive groups: 0

Topological Properties
Globularity: 0.0403799	Sterimol/B1: 2.09516	Sterimol/B2: 2.45727	Sterimol/B3: 3.40712
Sterimol/B4: 8.33256	Sterimol/L: 13.1677

Surface and Volume Properties
Accessible surface: 445.866	Positive charged surface: 218.237	Negative charged surface: 215.69	Volume: 231.75
Hydrophobic surface: 335.341	Hydrophilic surface: 110.525

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

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Parent related molecule:

MMs00546833
CHEMBLOCK-ZINC04245078