MMsINC Database Search


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MMsINC code: MMs02219352

Type: Neutral
Formula: C₁₄H₁₈O₅

SMILES:

O(C)c1cc(OC)cc(OC)c1\C=C\C(OCC)=O

InChI:

InChI=1/C14H18O5/c1-5-19-14(15)7-6-11-12(17-3)8-10(16-2)9-13(11)18-4/h6-9H,5H2,1-4H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3484 kcal/mol

Physical Properties
Molecular Weight: 266.293 g/mol	logS: -2.75078	SlogP: 2.2887	Reactive groups: 0

Topological Properties
Globularity: 0.0371534	Sterimol/B1: 2.54109	Sterimol/B2: 3.74107	Sterimol/B3: 4.66103
Sterimol/B4: 7.03358	Sterimol/L: 16.443

Surface and Volume Properties
Accessible surface: 532.373	Positive charged surface: 424.251	Negative charged surface: 108.122	Volume: 259.25
Hydrophobic surface: 448.965	Hydrophilic surface: 83.408

Pharmacophoric Properties
Hydrogen bond donors: 0	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.