MMsINC Database Search


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MMsINC code: MMs02269156

Type: Neutral
Formula: C₁₂H₁₄O₂

SMILES:

O(CC=C)c1ccc(OCC=C)cc1

InChI:

InChI=1/C12H14O2/c1-3-9-13-11-5-7-12(8-6-11)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)=50.8297 kcal/mol

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

Topological Properties
Globularity: 0.0221431	Sterimol/B1: 2.19342	Sterimol/B2: 2.21081	Sterimol/B3: 2.9925
Sterimol/B4: 5.40677	Sterimol/L: 16.4739

Surface and Volume Properties
Accessible surface: 445.322	Positive charged surface: 258.769	Negative charged surface: 186.554	Volume: 204.25
Hydrophobic surface: 308.226	Hydrophilic surface: 137.096

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.