MMsINC Database Search


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MMsINC code: MMs02064163

Type: Neutral
Formula: C₂₂H₁₆O₅

SMILES:

O1c2c(cc(OC(=O)C3CC3)c(c2)C)C(=CC1=O)c1oc2c(c1)cccc2

InChI:

InChI=1/C22H16O5/c1-12-8-19-15(10-18(12)27-22(24)13-6-7-13)16(11-21(23)26-19)20-9-14-4-2-3-5-17(14)25-20/h2-5,8-11,13H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.305 kcal/mol

Physical Properties
Molecular Weight: 360.365 g/mol	logS: -6.96223	SlogP: 4.22461	Reactive groups: 0

Topological Properties
Globularity: 0.0574047	Sterimol/B1: 2.72012	Sterimol/B2: 4.0382	Sterimol/B3: 5.50082
Sterimol/B4: 7.55795	Sterimol/L: 15.0431

Surface and Volume Properties
Accessible surface: 609.748	Positive charged surface: 335.008	Negative charged surface: 269.915	Volume: 335.125
Hydrophobic surface: 466.949	Hydrophilic surface: 142.799

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.