MMsINC Database Search


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MMsINC code: MMs01381656

Type: Neutral
Formula: C₁₈H₁₆O₄

SMILES:

O1C\C(=C/c2ccc(OC)cc2OC)\C(=O)c2c1cccc2

InChI:

InChI=1/C18H16O4/c1-20-14-8-7-12(17(10-14)21-2)9-13-11-22-16-6-4-3-5-15(16)18(13)19/h3-10H,11H2,1-2H3/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.51 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -4.27308	SlogP: 3.3625	Reactive groups: 1

Topological Properties
Globularity: 0.0415392	Sterimol/B1: 1.99525	Sterimol/B2: 2.69504	Sterimol/B3: 3.48052
Sterimol/B4: 8.60259	Sterimol/L: 15.8356

Surface and Volume Properties
Accessible surface: 536.896	Positive charged surface: 362.788	Negative charged surface: 174.108	Volume: 282.125
Hydrophobic surface: 465.619	Hydrophilic surface: 71.277

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.