MMsINC Database Search


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MMsINC code: MMs00634212

Type: Neutral
Formula: C₁₆H₂₀O₄

SMILES:

O1c2c(ccc(OCC)c2OCC)C(=CC1=O)CCC

InChI:

InChI=1/C16H20O4/c1-4-7-11-10-14(17)20-15-12(11)8-9-13(18-5-2)16(15)19-6-3/h8-10H,4-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9218 kcal/mol

Physical Properties
Molecular Weight: 276.332 g/mol	logS: -4.88702	SlogP: 3.5865	Reactive groups: 0

Topological Properties
Globularity: 0.0367658	Sterimol/B1: 2.54867	Sterimol/B2: 3.06206	Sterimol/B3: 4.25433
Sterimol/B4: 7.39413	Sterimol/L: 14.0269

Surface and Volume Properties
Accessible surface: 538.364	Positive charged surface: 367.975	Negative charged surface: 170.389	Volume: 276.125
Hydrophobic surface: 398.33	Hydrophilic surface: 140.034

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.