MMsINC Database Search


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MMsINC code: MMs00434440

Type: Neutral
Formula: C₁₆H₁₆O₄

SMILES:

o1c(ccc1\C=C\C(=O)c1ccc(OC)cc1)COC

InChI:

InChI=1/C16H16O4/c1-18-11-15-8-7-14(20-15)9-10-16(17)12-3-5-13(19-2)6-4-12/h3-10H,11H2,1-2H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5368 kcal/mol

Physical Properties
Molecular Weight: 272.3 g/mol	logS: -4.03458	SlogP: 3.5971	Reactive groups: 1

Topological Properties
Globularity: 0.0141187	Sterimol/B1: 2.20262	Sterimol/B2: 2.49368	Sterimol/B3: 3.25548
Sterimol/B4: 7.87456	Sterimol/L: 16.1491

Surface and Volume Properties
Accessible surface: 547.123	Positive charged surface: 364.596	Negative charged surface: 182.527	Volume: 270.375
Hydrophobic surface: 479.036	Hydrophilic surface: 68.087

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.