MMsINC Database Search


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MMsINC code: MMs02901522

Type: Neutral
Formula: C₁₅H₂₀O₃

SMILES:

O(C(=O)C(O)(C1CCCCC1)c1ccccc1)C

InChI:

InChI=1/C15H20O3/c1-18-14(16)15(17,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2,4-5,8-9,13,17H,3,6-7,10-11H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0135 kcal/mol

Physical Properties
Molecular Weight: 248.322 g/mol	logS: -3.73844	SlogP: 2.939	Reactive groups: 0

Topological Properties
Globularity: 0.234648	Sterimol/B1: 1.99943	Sterimol/B2: 3.56593	Sterimol/B3: 4.4254
Sterimol/B4: 8.27778	Sterimol/L: 12.0235

Surface and Volume Properties
Accessible surface: 472.334	Positive charged surface: 333.961	Negative charged surface: 138.373	Volume: 253.125
Hydrophobic surface: 424.839	Hydrophilic surface: 47.495

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.