MMsINC Database Search


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MMsINC code: MMs02240683

Type: Neutral
Formula: C₁₆H₂₄O₃

SMILES:

O(CC(OC(=O)CC)C)c1ccc(cc1)C(CC)C

InChI:

InChI=1/C16H24O3/c1-5-12(3)14-7-9-15(10-8-14)18-11-13(4)19-16(17)6-2/h7-10,12-13H,5-6,11H2,1-4H3/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0593 kcal/mol

Physical Properties
Molecular Weight: 264.365 g/mol	logS: -4.39935	SlogP: 3.9206	Reactive groups: 1

Topological Properties
Globularity: 0.053248	Sterimol/B1: 2.40803	Sterimol/B2: 2.93956	Sterimol/B3: 4.32768
Sterimol/B4: 6.2885	Sterimol/L: 17.5723

Surface and Volume Properties
Accessible surface: 567.963	Positive charged surface: 392.307	Negative charged surface: 175.657	Volume: 284.125
Hydrophobic surface: 450.536	Hydrophilic surface: 117.427

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

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.