MMsINC Database Search


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MMsINC code: MMs02363865

Type: Ionized
Formula: C₁₉H₁₉O₂-

SMILES:

O=C([O-])C1(CCCCC1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H20O2/c20-18(21)19(13-5-2-6-14-19)17-11-9-16(10-12-17)15-7-3-1-4-8-15/h1,3-4,7-12H,2,5-6,13-14H2,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6422 kcal/mol

Physical Properties
Molecular Weight: 279.359 g/mol	logS: -5.94974	SlogP: 3.3054	Reactive groups: 0

Topological Properties
Globularity: 0.0702826	Sterimol/B1: 3.31193	Sterimol/B2: 3.52466	Sterimol/B3: 4.57456
Sterimol/B4: 4.60212	Sterimol/L: 16.5251

Surface and Volume Properties
Accessible surface: 521.73	Positive charged surface: 305.447	Negative charged surface: 211.408	Volume: 289.125
Hydrophobic surface: 460.163	Hydrophilic surface: 61.567

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:

MMs02363864
NCID-ZINC01754429