MMsINC Database Search


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MMsINC code: MMs02181318

Type: Tautomer
Formula: C₁₄H₁₄O₂

SMILES:

OC1=C2C(CCC1)Cc1c(cccc1)C2=O

InChI:

InChI=1/C14H14O2/c15-12-7-3-5-10-8-9-4-1-2-6-11(9)14(16)13(10)12/h1-2,4,6,10,15H,3,5,7-8H2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7135 kcal/mol

Physical Properties
Molecular Weight: 214.264 g/mol	logS: -2.88083	SlogP: 3.03757	Reactive groups: 1

Topological Properties
Globularity: 0.0485309	Sterimol/B1: 2.97808	Sterimol/B2: 3.09652	Sterimol/B3: 3.51193
Sterimol/B4: 4.93418	Sterimol/L: 12.1311

Surface and Volume Properties
Accessible surface: 409.744	Positive charged surface: 263.703	Negative charged surface: 146.041	Volume: 210
Hydrophobic surface: 339.886	Hydrophilic surface: 69.858

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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:

MMs02181317
MDPI-ZINC03847799