MMsINC Database Search


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MMsINC code: MMs02309025

Type: Neutral
Formula: C₁₂H₁₄O₂

SMILES:

O(CC=C)c1ccccc1OCC=C

InChI:

InChI=1/C12H14O2/c1-3-9-13-11-7-5-6-8-12(11)14-10-4-2/h3-8H,1-2,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2546 kcal/mol

Physical Properties
Molecular Weight: 190.242 g/mol	logS: -2.4781	SlogP: 2.8162	Reactive groups: 0

Topological Properties
Globularity: 0.0331078	Sterimol/B1: 2.33745	Sterimol/B2: 2.4812	Sterimol/B3: 3.04086
Sterimol/B4: 7.60911	Sterimol/L: 13.0581

Surface and Volume Properties
Accessible surface: 444.502	Positive charged surface: 261.933	Negative charged surface: 182.569	Volume: 206.125
Hydrophobic surface: 314.263	Hydrophilic surface: 130.239

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.