MMsINC Database Search


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MMsINC code: MMs02240691

Type: Neutral
Formula: C₁₄H₂₀O₃

SMILES:

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

InChI:

InChI=1/C14H20O3/c1-4-11(2)13-5-7-14(8-6-13)16-9-12(3)17-10-15/h5-8,10-12H,4,9H2,1-3H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5392 kcal/mol

Physical Properties
Molecular Weight: 236.311 g/mol	logS: -4.0865	SlogP: 3.1404	Reactive groups: 0

Topological Properties
Globularity: 0.0732501	Sterimol/B1: 2.49693	Sterimol/B2: 2.8978	Sterimol/B3: 4.33144
Sterimol/B4: 4.4887	Sterimol/L: 15.8134

Surface and Volume Properties
Accessible surface: 504.012	Positive charged surface: 333.243	Negative charged surface: 170.769	Volume: 247.625
Hydrophobic surface: 359.68	Hydrophilic surface: 144.332

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.