MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03524180

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2557 kcal/mol

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

Topological Properties
Globularity: 0.114693	Sterimol/B1: 2.95772	Sterimol/B2: 3.46174	Sterimol/B3: 3.60776
Sterimol/B4: 5.11935	Sterimol/L: 10.894

Surface and Volume Properties
Accessible surface: 373.58	Positive charged surface: 239.205	Negative charged surface: 134.375	Volume: 179
Hydrophobic surface: 271.048	Hydrophilic surface: 102.532

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.