MMsINC Database Search


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MMsINC code: MMs02350947

Type: Neutral
Formula: C₁₄H₂₀O₄

SMILES:

O(C)c1cc(ccc1OC)CC(CC(OC)=O)C

InChI:

InChI=1/C14H20O4/c1-10(8-14(15)18-4)7-11-5-6-12(16-2)13(9-11)17-3/h5-6,9-10H,7-8H2,1-4H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8204 kcal/mol

Physical Properties
Molecular Weight: 252.31 g/mol	logS: -2.8412	SlogP: 2.44547	Reactive groups: 1

Topological Properties
Globularity: 0.0782217	Sterimol/B1: 2.57152	Sterimol/B2: 4.24341	Sterimol/B3: 4.3997
Sterimol/B4: 5.10011	Sterimol/L: 16.3859

Surface and Volume Properties
Accessible surface: 501.059	Positive charged surface: 400.518	Negative charged surface: 100.541	Volume: 257.625
Hydrophobic surface: 433.865	Hydrophilic surface: 67.194

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.