MMsINC Database Search


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MMsINC code: MMs02336684

Type: Ionized
Formula: C₁₈H₁₆NO₂-

SMILES:

O=C([O-])CC(c1c2c([nH]c1C)cccc2)c1ccccc1

InChI:

InChI=1/C18H17NO2/c1-12-18(14-9-5-6-10-16(14)19-12)15(11-17(20)21)13-7-3-2-4-8-13/h2-10,15,19H,11H2,1H3,(H,20,21)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4308 kcal/mol

Physical Properties
Molecular Weight: 278.331 g/mol	logS: -3.80387	SlogP: 2.74822	Reactive groups: 0

Topological Properties
Globularity: 0.397701	Sterimol/B1: 2.38535	Sterimol/B2: 3.70912	Sterimol/B3: 5.72415
Sterimol/B4: 7.57414	Sterimol/L: 12.7666

Surface and Volume Properties
Accessible surface: 492.439	Positive charged surface: 260.942	Negative charged surface: 230.414	Volume: 280.125
Hydrophobic surface: 385.153	Hydrophilic surface: 107.286

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02336683
NCID-ZINC01708996