MMsINC Database Search


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MMsINC code: MMs01739257

Type: Neutral
Formula: C₂₂H₁₆O₄

SMILES:

O=C1c2c(cccc2)C(=O)C1(CC(OC)=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H16O4/c1-26-19(23)13-22(18-12-6-8-14-7-2-3-9-15(14)18)20(24)16-10-4-5-11-17(16)21(22)25/h2-12H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.75 kcal/mol

Physical Properties
Molecular Weight: 344.366 g/mol	logS: -5.89	SlogP: 3.7199	Reactive groups: 1

Topological Properties
Globularity: 0.211714	Sterimol/B1: 2.51753	Sterimol/B2: 3.25965	Sterimol/B3: 5.50301
Sterimol/B4: 8.42874	Sterimol/L: 13.5757

Surface and Volume Properties
Accessible surface: 557.97	Positive charged surface: 317.12	Negative charged surface: 231.994	Volume: 319.875
Hydrophobic surface: 492.635	Hydrophilic surface: 65.335

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.