MMsINC Database Search


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MMsINC code: MMs03067224

Type: Ionized
Formula: C₁₈H₁₆NO₂-

SMILES:

O=C([O-])Cc1c2c([nH]c1-c1ccccc1)c(ccc2C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.272 kcal/mol

Physical Properties
Molecular Weight: 278.331 g/mol	logS: -4.99567	SlogP: 2.74411	Reactive groups: 0

Topological Properties
Globularity: 0.0778969	Sterimol/B1: 2.73002	Sterimol/B2: 3.68329	Sterimol/B3: 4.06313
Sterimol/B4: 7.78738	Sterimol/L: 13.9447

Surface and Volume Properties
Accessible surface: 507.145	Positive charged surface: 266.523	Negative charged surface: 235.579	Volume: 277.625
Hydrophobic surface: 426.474	Hydrophilic surface: 80.671

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:

MMs03067223
PUBCHEM-ZINC03742269