MMsINC Database Search


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MMsINC code: MMs03214370

Type: Neutral
Formula: C₁₁H₁₂O₂

SMILES:

O1CC1COc1ccc(cc1)C=C

InChI:

InChI=1/C11H12O2/c1-2-9-3-5-10(6-4-9)12-7-11-8-13-11/h2-6,11H,1,7-8H2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9737 kcal/mol

Physical Properties
Molecular Weight: 176.215 g/mol	logS: -2.82343	SlogP: 2.1072	Reactive groups: 1

Topological Properties
Globularity: 0.0125167	Sterimol/B1: 2.30506	Sterimol/B2: 2.33672	Sterimol/B3: 2.95202
Sterimol/B4: 5.58696	Sterimol/L: 14.3233

Surface and Volume Properties
Accessible surface: 406.596	Positive charged surface: 211.9	Negative charged surface: 194.696	Volume: 183.875
Hydrophobic surface: 331.7	Hydrophilic surface: 74.896

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.