MMsINC Database Search


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MMsINC code: MMs03207309

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

O(C)c1ccccc1\C=C(\OC)/C

InChI:

InChI=1/C11H14O2/c1-9(12-2)8-10-6-4-5-7-11(10)13-3/h4-8H,1-3H3/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3109 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.00841	SlogP: 2.7024	Reactive groups: 0

Topological Properties
Globularity: 0.0849262	Sterimol/B1: 2.17423	Sterimol/B2: 2.85426	Sterimol/B3: 4.03713
Sterimol/B4: 6.49963	Sterimol/L: 10.963

Surface and Volume Properties
Accessible surface: 402.927	Positive charged surface: 301.272	Negative charged surface: 101.655	Volume: 191.625
Hydrophobic surface: 396.928	Hydrophilic surface: 5.999

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.