MMsINC Database Search


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MMsINC code: MMs03828211

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)=53.6185 kcal/mol

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

Topological Properties
Globularity: 0.0156457	Sterimol/B1: 2.48881	Sterimol/B2: 2.5753	Sterimol/B3: 2.65429
Sterimol/B4: 6.12671	Sterimol/L: 14.0088

Surface and Volume Properties
Accessible surface: 437.408	Positive charged surface: 282.793	Negative charged surface: 154.615	Volume: 201.125
Hydrophobic surface: 346.027	Hydrophilic surface: 91.381

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.