MMsINC Database Search


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MMsINC code: MMs01601308

Type: Neutral
Formula: C₂₂H₁₇NO₆

SMILES:

O1c2c(ccc(OC)c2)C(=CC1=O)COC(=O)c1c(noc1C)-c1ccccc1

InChI:

InChI=1/C22H17NO6/c1-13-20(21(23-29-13)14-6-4-3-5-7-14)22(25)27-12-15-10-19(24)28-18-11-16(26-2)8-9-17(15)18/h3-11H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.166 kcal/mol

Physical Properties
Molecular Weight: 391.379 g/mol	logS: -6.36196	SlogP: 3.81802	Reactive groups: 0

Topological Properties
Globularity: 0.105341	Sterimol/B1: 2.19833	Sterimol/B2: 3.1926	Sterimol/B3: 6.53551
Sterimol/B4: 10.2925	Sterimol/L: 17.605

Surface and Volume Properties
Accessible surface: 648.86	Positive charged surface: 348.756	Negative charged surface: 300.104	Volume: 352.75
Hydrophobic surface: 515.538	Hydrophilic surface: 133.322

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.