MMsINC Database Search


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MMsINC code: MMs02197890

Type: Ionized
Formula: C₁₈H₁₉O₂-

SMILES:

O=C([O-])c1ccc(cc1)CCc1ccc(cc1)CCC

InChI:

InChI=1/C18H20O2/c1-2-3-14-4-6-15(7-5-14)8-9-16-10-12-17(13-11-16)18(19)20/h4-7,10-13H,2-3,8-9H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0996 kcal/mol

Physical Properties
Molecular Weight: 267.348 g/mol	logS: -5.61039	SlogP: 2.78771	Reactive groups: 0

Topological Properties
Globularity: 0.0216573	Sterimol/B1: 2.41584	Sterimol/B2: 3.19083	Sterimol/B3: 3.63406
Sterimol/B4: 3.65264	Sterimol/L: 19.0227

Surface and Volume Properties
Accessible surface: 550.29	Positive charged surface: 314.982	Negative charged surface: 235.308	Volume: 281.125
Hydrophobic surface: 438.657	Hydrophilic surface: 111.633

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02197889
NANOSIN-ZINC01513671