MMsINC Database Search


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MMsINC code: MMs02676444

Type: Neutral
Formula: C₁₂H₁₂O₂

SMILES:

OC(CO)c1cc2c(cc1)cccc2

InChI:

InChI=1/C12H12O2/c13-8-12(14)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-14H,8H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7697 kcal/mol

Physical Properties
Molecular Weight: 188.226 g/mol	logS: -2.83124	SlogP: 1.961	Reactive groups: 0

Topological Properties
Globularity: 0.0547596	Sterimol/B1: 2.49793	Sterimol/B2: 3.44354	Sterimol/B3: 4.16909
Sterimol/B4: 4.20144	Sterimol/L: 12.7736

Surface and Volume Properties
Accessible surface: 398.9	Positive charged surface: 227.61	Negative charged surface: 160.219	Volume: 188.875
Hydrophobic surface: 304.881	Hydrophilic surface: 94.019

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

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Ions/Tautomers related molecules: no related molecules available.