MMsINC Database Search


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MMsINC code: MMs03493507

Type: Neutral
Formula: C₁₆H₁₆O₄

SMILES:

O(C)c1cc2-c3c(cc(OC)cc3O)CCc2cc1O

InChI:

InChI=1/C16H16O4/c1-19-11-5-10-4-3-9-6-13(17)15(20-2)8-12(9)16(10)14(18)7-11/h5-8,17-18H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2579 kcal/mol

Physical Properties
Molecular Weight: 272.3 g/mol	logS: -4.03392	SlogP: 2.88054	Reactive groups: 0

Topological Properties
Globularity: 0.0314081	Sterimol/B1: 2.93557	Sterimol/B2: 2.99955	Sterimol/B3: 4.22218
Sterimol/B4: 6.32751	Sterimol/L: 14.6785

Surface and Volume Properties
Accessible surface: 486.391	Positive charged surface: 357.473	Negative charged surface: 119.236	Volume: 257.375
Hydrophobic surface: 388.893	Hydrophilic surface: 97.498

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.