MMsINC Database Search


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MMsINC code: MMs03070470

Type: Ionized
Formula: C₁₉H₁₈NO₂-

SMILES:

O=C([O-])Cc1c2c([nH]c1-c1ccc(cc1)C(C)C)cccc2

InChI:

InChI=1/C19H19NO2/c1-12(2)13-7-9-14(10-8-13)19-16(11-18(21)22)15-5-3-4-6-17(15)20-19/h3-10,12,20H,11H2,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6552 kcal/mol

Physical Properties
Molecular Weight: 292.358 g/mol	logS: -5.86564	SlogP: 3.25067	Reactive groups: 0

Topological Properties
Globularity: 0.052302	Sterimol/B1: 2.23578	Sterimol/B2: 3.8268	Sterimol/B3: 4.35771
Sterimol/B4: 6.25326	Sterimol/L: 16.0957

Surface and Volume Properties
Accessible surface: 539.124	Positive charged surface: 306.155	Negative charged surface: 228.532	Volume: 298.875
Hydrophobic surface: 408.807	Hydrophilic surface: 130.317

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:

MMs03070469
PUBCHEM-ZINC03752831