MMsINC Database Search


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MMsINC code: MMs02250275

Type: Neutral
Formula: C₁₆H₂₄O₃

SMILES:

O(CCOC(=O)CCC)c1ccc(cc1)C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3877 kcal/mol

Physical Properties
Molecular Weight: 264.365 g/mol	logS: -4.58736	SlogP: 3.7062	Reactive groups: 1

Topological Properties
Globularity: 0.0409186	Sterimol/B1: 2.49522	Sterimol/B2: 3.03765	Sterimol/B3: 3.8055
Sterimol/B4: 5.76561	Sterimol/L: 18.4744

Surface and Volume Properties
Accessible surface: 563.682	Positive charged surface: 395.845	Negative charged surface: 167.837	Volume: 285.75
Hydrophobic surface: 447.043	Hydrophilic surface: 116.639

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.