MMsINC Database Search


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MMsINC code: MMs01083622

Type: Neutral
Formula: C₁₅H₁₆O₃

SMILES:

o1c(ccc1C)C(=O)CCc1ccc(OC)cc1

InChI:

InChI=1/C15H16O3/c1-11-3-10-15(18-11)14(16)9-6-12-4-7-13(17-2)8-5-12/h3-5,7-8,10H,6,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3721 kcal/mol

Physical Properties
Molecular Weight: 244.29 g/mol	logS: -3.51642	SlogP: 3.41209	Reactive groups: 0

Topological Properties
Globularity: 0.0595432	Sterimol/B1: 2.22199	Sterimol/B2: 3.73644	Sterimol/B3: 3.79075
Sterimol/B4: 6.72014	Sterimol/L: 16.3726

Surface and Volume Properties
Accessible surface: 503.764	Positive charged surface: 324.427	Negative charged surface: 179.338	Volume: 246.5
Hydrophobic surface: 454.796	Hydrophilic surface: 48.968

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.