MMsINC Database Search


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MMsINC code: MMs00108819

Type: Ionized
Formula: C₁₆H₁₃O₂-

SMILES:

O=C([O-])C1CC1(c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H14O2/c17-15(18)14-11-16(14,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,17,18)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1939 kcal/mol

Physical Properties
Molecular Weight: 237.278 g/mol	logS: -3.30031	SlogP: 1.7425	Reactive groups: 0

Topological Properties
Globularity: 0.315988	Sterimol/B1: 2.11476	Sterimol/B2: 3.47232	Sterimol/B3: 4.30464
Sterimol/B4: 6.96814	Sterimol/L: 12.0539

Surface and Volume Properties
Accessible surface: 459.303	Positive charged surface: 233.056	Negative charged surface: 226.247	Volume: 241.625
Hydrophobic surface: 367.884	Hydrophilic surface: 91.419

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00108818
ASINEX-ZINC00285756