MMsINC Database Search


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MMsINC code: MMs00257740

Type: Neutral
Formula: C₁₆H₂₀O₄

SMILES:

O1c2c(C(=CC1=O)C)c(OCCC)cc(OCCC)c2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5613 kcal/mol

Physical Properties
Molecular Weight: 276.332 g/mol	logS: -4.26012	SlogP: 3.5865	Reactive groups: 0

Topological Properties
Globularity: 0.0222578	Sterimol/B1: 2.37576	Sterimol/B2: 2.37626	Sterimol/B3: 4.48215
Sterimol/B4: 8.25476	Sterimol/L: 15.0428

Surface and Volume Properties
Accessible surface: 538.499	Positive charged surface: 366.231	Negative charged surface: 172.268	Volume: 275.875
Hydrophobic surface: 420.63	Hydrophilic surface: 117.869

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.