MMsINC Database Search


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MMsINC code: MMs03380366

Type: Neutral
Formula: C₁₁H₁₂O₂

SMILES:

OC1C(=Cc2c(cccc2)C1O)C

InChI:

InChI=1/C11H12O2/c1-7-6-8-4-2-3-5-9(8)11(13)10(7)12/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)=46.8639 kcal/mol

Physical Properties
Molecular Weight: 176.215 g/mol	logS: -1.59853	SlogP: 1.5933	Reactive groups: 0

Topological Properties
Globularity: 0.140815	Sterimol/B1: 3.14009	Sterimol/B2: 3.35895	Sterimol/B3: 3.90226
Sterimol/B4: 4.86445	Sterimol/L: 10.9158

Surface and Volume Properties
Accessible surface: 369.069	Positive charged surface: 230.422	Negative charged surface: 138.646	Volume: 177
Hydrophobic surface: 281.383	Hydrophilic surface: 87.686

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.