MMsINC Database Search


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MMsINC code: MMs02278011

Type: Neutral
Formula: C₁₄H₂₀O₃

SMILES:

O(C(=O)Cc1ccccc1)CCOCC(C)C

InChI:

InChI=1/C14H20O3/c1-12(2)11-16-8-9-17-14(15)10-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0392 kcal/mol

Physical Properties
Molecular Weight: 236.311 g/mol	logS: -2.70147	SlogP: 2.44487	Reactive groups: 1

Topological Properties
Globularity: 0.0450492	Sterimol/B1: 3.1098	Sterimol/B2: 3.49661	Sterimol/B3: 3.54028
Sterimol/B4: 4.92373	Sterimol/L: 16.9007

Surface and Volume Properties
Accessible surface: 523.499	Positive charged surface: 374.691	Negative charged surface: 148.809	Volume: 252.625
Hydrophobic surface: 449.31	Hydrophilic surface: 74.189

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.