MMsINC Database Search


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MMsINC code: MMs02273683

Type: Neutral
Formula: C₁₈H₁₆O₄

SMILES:

O1c2c(c(O)c(C)c(OC)c2C)C(=O)C=C1c1ccccc1

InChI:

InChI=1/C18H16O4/c1-10-16(20)15-13(19)9-14(12-7-5-4-6-8-12)22-18(15)11(2)17(10)21-3/h4-9,20H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9231 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -4.55786	SlogP: 3.63384	Reactive groups: 1

Topological Properties
Globularity: 0.0197881	Sterimol/B1: 2.13245	Sterimol/B2: 3.14549	Sterimol/B3: 4.14226
Sterimol/B4: 5.59102	Sterimol/L: 14.9856

Surface and Volume Properties
Accessible surface: 517.385	Positive charged surface: 321.831	Negative charged surface: 195.554	Volume: 284
Hydrophobic surface: 437.385	Hydrophilic surface: 80

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.