MMsINC Database Search


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MMsINC code: MMs01736925

Type: Neutral
Formula: C₁₈H₁₆O₄

SMILES:

O1C=C(C(=O)c2c1cc(O)cc2)c1ccc(OC(C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.369 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -4.60213	SlogP: 3.7956	Reactive groups: 1

Topological Properties
Globularity: 0.0259816	Sterimol/B1: 2.47517	Sterimol/B2: 2.84679	Sterimol/B3: 3.13624
Sterimol/B4: 5.20908	Sterimol/L: 17.9098

Surface and Volume Properties
Accessible surface: 537.477	Positive charged surface: 314.818	Negative charged surface: 222.659	Volume: 283.25
Hydrophobic surface: 409.001	Hydrophilic surface: 128.476

Pharmacophoric Properties
Hydrogen bond donors: 1	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.