MMsINC Database Search


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MMsINC code: MMs01591234

Type: Neutral
Formula: C₁₉H₁₆O₄

SMILES:

O1c2c(cc(C)c(c2)C)C(=CC1=O)COC(=O)c1ccccc1

InChI:

InChI=1/C19H16O4/c1-12-8-16-15(10-18(20)23-17(16)9-13(12)2)11-22-19(21)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6188 kcal/mol

Physical Properties
Molecular Weight: 308.333 g/mol	logS: -5.9045	SlogP: 3.46284	Reactive groups: 0

Topological Properties
Globularity: 0.00626919	Sterimol/B1: 2.17903	Sterimol/B2: 2.37494	Sterimol/B3: 2.51187
Sterimol/B4: 8.20569	Sterimol/L: 17.553

Surface and Volume Properties
Accessible surface: 555.499	Positive charged surface: 296.569	Negative charged surface: 258.93	Volume: 295
Hydrophobic surface: 447.486	Hydrophilic surface: 108.013

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.