MMsINC Database Search


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MMsINC code: MMs02396739

Type: Neutral
Formula: C₁₅H₂₀O₃

SMILES:

OC1CCCCC1C(C(OC)=O)c1ccccc1

InChI:

InChI=1/C15H20O3/c1-18-15(17)14(11-7-3-2-4-8-11)12-9-5-6-10-13(12)16/h2-4,7-8,12-14,16H,5-6,9-10H2,1H3/t12-,13+,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5673 kcal/mol

Physical Properties
Molecular Weight: 248.322 g/mol	logS: -2.8458	SlogP: 2.4943	Reactive groups: 0

Topological Properties
Globularity: 0.188364	Sterimol/B1: 2.07481	Sterimol/B2: 3.67964	Sterimol/B3: 3.94147
Sterimol/B4: 9.16593	Sterimol/L: 12.3721

Surface and Volume Properties
Accessible surface: 472.758	Positive charged surface: 346.985	Negative charged surface: 125.772	Volume: 252.375
Hydrophobic surface: 413.86	Hydrophilic surface: 58.898

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.