MMsINC Database Search


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MMsINC code: MMs00623683

Type: Neutral
Formula: C₁₉H₁₆O₅

SMILES:

O1c2c(cccc2)C(OC(=O)c2ccc(OC(C)C)cc2)=CC1=O

InChI:

InChI=1/C19H16O5/c1-12(2)22-14-9-7-13(8-10-14)19(21)24-17-11-18(20)23-16-6-4-3-5-15(16)17/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.837 kcal/mol

Physical Properties
Molecular Weight: 324.332 g/mol	logS: -5.62589	SlogP: 3.5907	Reactive groups: 0

Topological Properties
Globularity: 0.0529146	Sterimol/B1: 3.77243	Sterimol/B2: 4.00885	Sterimol/B3: 4.97699
Sterimol/B4: 5.33079	Sterimol/L: 17.4493

Surface and Volume Properties
Accessible surface: 573.987	Positive charged surface: 325.185	Negative charged surface: 248.803	Volume: 302.5
Hydrophobic surface: 436.935	Hydrophilic surface: 137.052

Pharmacophoric Properties
Hydrogen bond donors: 0	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.