MMsINC Database Search


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MMsINC code: MMs03067206

Type: Ionized
Formula: C₁₉H₁₈NO₂-

SMILES:

O=C([O-])Cc1c2c([nH]c1-c1ccc(cc1)C)c(cc(c2)C)C

InChI:

InChI=1/C19H19NO2/c1-11-4-6-14(7-5-11)19-16(10-17(21)22)15-9-12(2)8-13(3)18(15)20-19/h4-9,20H,10H2,1-3H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9073 kcal/mol

Physical Properties
Molecular Weight: 292.358 g/mol	logS: -5.46959	SlogP: 3.05253	Reactive groups: 0

Topological Properties
Globularity: 0.0443777	Sterimol/B1: 3.02986	Sterimol/B2: 3.22995	Sterimol/B3: 4.8618
Sterimol/B4: 6.17006	Sterimol/L: 15.9571

Surface and Volume Properties
Accessible surface: 549.56	Positive charged surface: 304.287	Negative charged surface: 240.135	Volume: 299.25
Hydrophobic surface: 462.357	Hydrophilic surface: 87.203

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:

MMs03067205
PUBCHEM-ZINC03742245