MMsINC Database Search


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MMsINC code: MMs03147466

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

OC1C=Cc2c(cc(cc2)CO)C1O

InChI:

InChI=1/C11H12O3/c12-6-7-1-2-8-3-4-10(13)11(14)9(8)5-7/h1-5,10-14H,6H2/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5374 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -1.3526	SlogP: 0.9619	Reactive groups: 0

Topological Properties
Globularity: 0.0888457	Sterimol/B1: 3.06766	Sterimol/B2: 3.1593	Sterimol/B3: 3.46852
Sterimol/B4: 5.86564	Sterimol/L: 11.395

Surface and Volume Properties
Accessible surface: 386.466	Positive charged surface: 264.404	Negative charged surface: 122.062	Volume: 183.625
Hydrophobic surface: 224.589	Hydrophilic surface: 161.877

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.