MMsINC Database Search


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MMsINC code: MMs00335023

Type: Neutral
Formula: C₁₈H₁₆O₄

SMILES:

O1CCOc2c1cc(cc2)C(=O)\C=C\c1ccc(OC)cc1

InChI:

InChI=1/C18H16O4/c1-20-15-6-2-13(3-7-15)4-8-16(19)14-5-9-17-18(12-14)22-11-10-21-17/h2-9,12H,10-11H2,1H3/b8-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.396 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -4.26349	SlogP: 3.3625	Reactive groups: 1

Topological Properties
Globularity: 0.0069591	Sterimol/B1: 2.14442	Sterimol/B2: 2.88701	Sterimol/B3: 2.95129
Sterimol/B4: 6.48365	Sterimol/L: 18.4589

Surface and Volume Properties
Accessible surface: 555.548	Positive charged surface: 360.555	Negative charged surface: 194.993	Volume: 284.875
Hydrophobic surface: 489.533	Hydrophilic surface: 66.015

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.