MMsINC Database Search


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MMsINC code: MMs00501746

Type: Neutral
Formula: C₁₄H₂₀O₄

SMILES:

O(CC)c1cc(ccc1OCC)CCC(OC)=O

InChI:

InChI=1/C14H20O4/c1-4-17-12-8-6-11(7-9-14(15)16-3)10-13(12)18-5-2/h6,8,10H,4-5,7,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4141 kcal/mol

Physical Properties
Molecular Weight: 252.31 g/mol	logS: -2.46518	SlogP: 2.58957	Reactive groups: 1

Topological Properties
Globularity: 0.0425139	Sterimol/B1: 2.4786	Sterimol/B2: 2.59001	Sterimol/B3: 3.57295
Sterimol/B4: 8.44424	Sterimol/L: 16.2158

Surface and Volume Properties
Accessible surface: 541.323	Positive charged surface: 404.741	Negative charged surface: 136.581	Volume: 259.5
Hydrophobic surface: 438.813	Hydrophilic surface: 102.51

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