MMsINC Database Search


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MMsINC code: MMs03067366

Type: Ionized
Formula: C₁₈H₁₆NO₂-

SMILES:

O=C([O-])Cc1c2c([nH]c1-c1ccccc1)c(ccc2)CC

InChI:

InChI=1/C18H17NO2/c1-2-12-9-6-10-14-15(11-16(20)21)18(19-17(12)14)13-7-4-3-5-8-13/h3-10,19H,2,11H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9847 kcal/mol

Physical Properties
Molecular Weight: 278.331 g/mol	logS: -5.03697	SlogP: 2.68964	Reactive groups: 0

Topological Properties
Globularity: 0.0982917	Sterimol/B1: 2.33796	Sterimol/B2: 2.54071	Sterimol/B3: 4.5366
Sterimol/B4: 8.6422	Sterimol/L: 13.5973

Surface and Volume Properties
Accessible surface: 509.279	Positive charged surface: 276.398	Negative charged surface: 229.137	Volume: 279.375
Hydrophobic surface: 404.059	Hydrophilic surface: 105.22

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

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Parent related molecule:

MMs03067365
PUBCHEM-ZINC03742442