MMsINC Database Search


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MMsINC code: MMs00092639

Type: Ionized
Formula: C₁₉H₁₉O₂-

SMILES:

O=C([O-])C1CCC(CC1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H20O2/c20-19(21)18-12-10-17(11-13-18)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,17-18H,10-13H2,(H,20,21)/p-1/t17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6147 kcal/mol

Physical Properties
Molecular Weight: 279.359 g/mol	logS: -5.62989	SlogP: 3.3773	Reactive groups: 0

Topological Properties
Globularity: 0.0652141	Sterimol/B1: 3.77348	Sterimol/B2: 3.85449	Sterimol/B3: 4.0246
Sterimol/B4: 4.12637	Sterimol/L: 16.4947

Surface and Volume Properties
Accessible surface: 530.435	Positive charged surface: 311.084	Negative charged surface: 214.871	Volume: 288.25
Hydrophobic surface: 455.263	Hydrophilic surface: 75.172

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:

MMs00092638
ASINEX-ZINC00208602