MMsINC Database Search


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MMsINC code: MMs02678239

Type: Neutral
Formula: C₁₂H₁₂O₂

SMILES:

O1C=CC=CC1OCc1ccccc1

InChI:

InChI=1/C12H12O2/c1-2-6-11(7-3-1)10-14-12-8-4-5-9-13-12/h1-9,12H,10H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2414 kcal/mol

Physical Properties
Molecular Weight: 188.226 g/mol	logS: -2.3299	SlogP: 2.8958	Reactive groups: 0

Topological Properties
Globularity: 0.0705912	Sterimol/B1: 2.60649	Sterimol/B2: 3.4777	Sterimol/B3: 3.52546
Sterimol/B4: 3.81782	Sterimol/L: 13.9865

Surface and Volume Properties
Accessible surface: 419.047	Positive charged surface: 233.44	Negative charged surface: 185.607	Volume: 195.625
Hydrophobic surface: 383.997	Hydrophilic surface: 35.05

Pharmacophoric Properties
Hydrogen bond donors: 0	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.