MMsINC Database Search


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MMsINC code: MMs00592350

Type: Neutral
Formula: C₁₈H₁₆O₄

SMILES:

O1c2c(cc(cc2C)C)C(=O)C=C1c1cc(OC)c(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8193 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -4.87131	SlogP: 3.63384	Reactive groups: 1

Topological Properties
Globularity: 0.0105243	Sterimol/B1: 2.46538	Sterimol/B2: 2.51619	Sterimol/B3: 5.21452
Sterimol/B4: 5.22869	Sterimol/L: 15.7074

Surface and Volume Properties
Accessible surface: 529.737	Positive charged surface: 332.037	Negative charged surface: 197.701	Volume: 281.75
Hydrophobic surface: 428.492	Hydrophilic surface: 101.245

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.