MMsINC Database Search


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MMsINC code: MMs03828462

Type: Neutral
Formula: C₁₂H₁₄O₂

SMILES:

O(C)c1ccc(cc1)\C=C/C=C\CO

InChI:

InChI=1/C12H14O2/c1-14-12-8-6-11(7-9-12)5-3-2-4-10-13/h2-9,13H,10H2,1H3/b4-2-,5-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1454 kcal/mol

Physical Properties
Molecular Weight: 190.242 g/mol	logS: -2.84482	SlogP: 2.2569	Reactive groups: 0

Topological Properties
Globularity: 0.0317237	Sterimol/B1: 2.08577	Sterimol/B2: 2.55852	Sterimol/B3: 2.74876
Sterimol/B4: 6.25847	Sterimol/L: 14.0925

Surface and Volume Properties
Accessible surface: 423.209	Positive charged surface: 282.779	Negative charged surface: 140.43	Volume: 200.625
Hydrophobic surface: 331.266	Hydrophilic surface: 91.943

Pharmacophoric Properties
Hydrogen bond donors: 1	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.