MMsINC Database Search


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MMsINC code: MMs02186677

Type: Neutral
Formula: C₁₄H₁₄O

SMILES:

O=C1C=C(CCC1)\C=C\c1ccccc1

InChI:

InChI=1/C14H14O/c15-14-8-4-7-13(11-14)10-9-12-5-2-1-3-6-12/h1-3,5-6,9-11H,4,7-8H2/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8843 kcal/mol

Physical Properties
Molecular Weight: 198.265 g/mol	logS: -3.76582	SlogP: 3.3792	Reactive groups: 1

Topological Properties
Globularity: 0.0185822	Sterimol/B1: 2.75619	Sterimol/B2: 3.00384	Sterimol/B3: 3.80737
Sterimol/B4: 4.00458	Sterimol/L: 14.2685

Surface and Volume Properties
Accessible surface: 434.675	Positive charged surface: 236.456	Negative charged surface: 198.22	Volume: 210.5
Hydrophobic surface: 388.654	Hydrophilic surface: 46.021

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.