MMsINC Database Search


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MMsINC code: MMs02276263

Type: Neutral
Formula: C₁₈H₁₆O₄

SMILES:

O1c2c(ccc(O)c2)C(CC)=C(c2ccc(OC)cc2)C1=O

InChI:

InChI=1/C18H16O4/c1-3-14-15-9-6-12(19)10-16(15)22-18(20)17(14)11-4-7-13(21-2)8-5-11/h4-10,19H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.308 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -5.08254	SlogP: 3.6406	Reactive groups: 0

Topological Properties
Globularity: 0.0498496	Sterimol/B1: 2.39801	Sterimol/B2: 2.99261	Sterimol/B3: 3.37708
Sterimol/B4: 6.987	Sterimol/L: 16.873

Surface and Volume Properties
Accessible surface: 515.372	Positive charged surface: 320.616	Negative charged surface: 194.756	Volume: 282.125
Hydrophobic surface: 376.991	Hydrophilic surface: 138.381

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.