MMsINC Database Search


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MMsINC code: MMs02195653

Type: Neutral
Formula: C₁₄H₁₄O₃

SMILES:

o1cccc1C(=O)CCc1ccc(OC)cc1

InChI:

InChI=1/C14H14O3/c1-16-12-7-4-11(5-8-12)6-9-13(15)14-3-2-10-17-14/h2-5,7-8,10H,6,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6694 kcal/mol

Physical Properties
Molecular Weight: 230.263 g/mol	logS: -3.20303	SlogP: 3.10367	Reactive groups: 0

Topological Properties
Globularity: 0.0642978	Sterimol/B1: 3.05424	Sterimol/B2: 3.33456	Sterimol/B3: 4.00801
Sterimol/B4: 4.8977	Sterimol/L: 16.5228

Surface and Volume Properties
Accessible surface: 476.977	Positive charged surface: 289.029	Negative charged surface: 187.948	Volume: 228.875
Hydrophobic surface: 425.698	Hydrophilic surface: 51.279

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.