MMsINC Database Search


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MMsINC code: MMs01496824

Type: Neutral
Formula: C₁₈H₁₄O₄

SMILES:

o1c2c(cccc2)c(C)c1C(OCC(=O)c1ccccc1)=O

InChI:

InChI=1/C18H14O4/c1-12-14-9-5-6-10-16(14)22-17(12)18(20)21-11-15(19)13-7-3-2-4-8-13/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4361 kcal/mol

Physical Properties
Molecular Weight: 294.306 g/mol	logS: -5.62458	SlogP: 3.78092	Reactive groups: 0

Topological Properties
Globularity: 0.00403637	Sterimol/B1: 1.969	Sterimol/B2: 2.37877	Sterimol/B3: 2.51164
Sterimol/B4: 7.2745	Sterimol/L: 18.4848

Surface and Volume Properties
Accessible surface: 550.357	Positive charged surface: 302.46	Negative charged surface: 241.97	Volume: 280.875
Hydrophobic surface: 467.296	Hydrophilic surface: 83.061

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.