MMsINC Database Search


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MMsINC code: MMs03147465

Type: Neutral
Formula: C₁₁H₁₂O₂

SMILES:

OC1C=Cc2c(cc(cc2)C)C1O

InChI:

InChI=1/C11H12O2/c1-7-2-3-8-4-5-10(12)11(13)9(8)6-7/h2-6,10-13H,1H3/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4467 kcal/mol

Physical Properties
Molecular Weight: 176.215 g/mol	logS: -2.0555	SlogP: 1.51162	Reactive groups: 0

Topological Properties
Globularity: 0.0829512	Sterimol/B1: 3.23965	Sterimol/B2: 3.2685	Sterimol/B3: 3.6075
Sterimol/B4: 5.18058	Sterimol/L: 10.972

Surface and Volume Properties
Accessible surface: 372.971	Positive charged surface: 242.128	Negative charged surface: 130.843	Volume: 176.875
Hydrophobic surface: 275.919	Hydrophilic surface: 97.052

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.