MMsINC Database Search


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MMsINC code: MMs02676457

Type: Neutral
Formula: C₁₂H₁₂O₂

SMILES:

OC1C(=CC=CC1O)c1ccccc1

InChI:

InChI=1/C12H12O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,11-14H/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2312 kcal/mol

Physical Properties
Molecular Weight: 188.226 g/mol	logS: -2.12343	SlogP: 1.3616	Reactive groups: 0

Topological Properties
Globularity: 0.126659	Sterimol/B1: 2.97515	Sterimol/B2: 3.48676	Sterimol/B3: 3.67477
Sterimol/B4: 3.69783	Sterimol/L: 12.0931

Surface and Volume Properties
Accessible surface: 395.703	Positive charged surface: 240.483	Negative charged surface: 155.22	Volume: 190.5
Hydrophobic surface: 300	Hydrophilic surface: 95.703

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

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.