MMsINC Database Search


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MMsINC code: MMs02368418

Type: Neutral
Formula: C₁₄H₁₄O₂

SMILES:

OC1(C=C(C)C(=O)C=C1C)c1ccccc1

InChI:

InChI=1/C14H14O2/c1-10-9-14(16,11(2)8-13(10)15)12-6-4-3-5-7-12/h3-9,16H,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5457 kcal/mol

Physical Properties
Molecular Weight: 214.264 g/mol	logS: -2.68163	SlogP: 2.661	Reactive groups: 1

Topological Properties
Globularity: 0.321969	Sterimol/B1: 2.31984	Sterimol/B2: 3.41867	Sterimol/B3: 4.84931
Sterimol/B4: 7.1748	Sterimol/L: 11.2587

Surface and Volume Properties
Accessible surface: 419.958	Positive charged surface: 234.857	Negative charged surface: 185.101	Volume: 219.5
Hydrophobic surface: 343.49	Hydrophilic surface: 76.468

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.