MMsINC Database Search


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MMsINC code: MMs03302406

Type: Neutral
Formula: C₁₆H₂₀O₄

SMILES:

Oc1ccc(cc1C(=O)C1CCCCC1C(OC)=O)C

InChI:

InChI=1/C16H20O4/c1-10-7-8-14(17)13(9-10)15(18)11-5-3-4-6-12(11)16(19)20-2/h7-9,11-12,17H,3-6H2,1-2H3/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9734 kcal/mol

Physical Properties
Molecular Weight: 276.332 g/mol	logS: -3.30571	SlogP: 2.86272	Reactive groups: 0

Topological Properties
Globularity: 0.224196	Sterimol/B1: 2.15939	Sterimol/B2: 5.02192	Sterimol/B3: 5.23281
Sterimol/B4: 6.43886	Sterimol/L: 13.3832

Surface and Volume Properties
Accessible surface: 502.398	Positive charged surface: 362.087	Negative charged surface: 140.311	Volume: 269.375
Hydrophobic surface: 428.337	Hydrophilic surface: 74.061

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.