MMsINC Database Search


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MMsINC code: MMs00624892

Type: Neutral
Formula: C₁₈H₁₆O₄

SMILES:

O(C(=O)\C=C\c1ccccc1)c1cc(OC)ccc1C(=O)C

InChI:

InChI=1/C18H16O4/c1-13(19)16-10-9-15(21-2)12-17(16)22-18(20)11-8-14-6-4-3-5-7-14/h3-12H,1-2H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8447 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -4.36741	SlogP: 3.5166	Reactive groups: 0

Topological Properties
Globularity: 0.0497829	Sterimol/B1: 2.28087	Sterimol/B2: 3.63778	Sterimol/B3: 3.98116
Sterimol/B4: 8.32028	Sterimol/L: 17.4532

Surface and Volume Properties
Accessible surface: 569.138	Positive charged surface: 333.705	Negative charged surface: 235.433	Volume: 286.75
Hydrophobic surface: 500.32	Hydrophilic surface: 68.818

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.