MMsINC Database Search


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MMsINC code: MMs02664554

Type: Neutral
Formula: C₁₈H₁₄O₄

SMILES:

o1c2c(cc(C(=O)C)c(O)c2)c(C)c1C(=O)c1ccccc1

InChI:

InChI=1/C18H14O4/c1-10-13-8-14(11(2)19)15(20)9-16(13)22-18(10)17(21)12-6-4-3-5-7-12/h3-9,20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.612 kcal/mol

Physical Properties
Molecular Weight: 294.306 g/mol	logS: -5.16673	SlogP: 3.88042	Reactive groups: 0

Topological Properties
Globularity: 0.00796459	Sterimol/B1: 1.969	Sterimol/B2: 2.27059	Sterimol/B3: 2.4782
Sterimol/B4: 7.73603	Sterimol/L: 16.1381

Surface and Volume Properties
Accessible surface: 514.177	Positive charged surface: 287.672	Negative charged surface: 221.105	Volume: 276.5
Hydrophobic surface: 408.49	Hydrophilic surface: 105.687

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.