MMsINC Database Search


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MMsINC code: MMs01755812

Type: Neutral
Formula: C₂₂H₁₆O₅

SMILES:

O1c2cc(OCC(=O)c3ccc(OC)cc3)ccc2-c2c(cccc2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.302 kcal/mol

Physical Properties
Molecular Weight: 360.365 g/mol	logS: -6.89157	SlogP: 4.1565	Reactive groups: 0

Topological Properties
Globularity: 0.00449447	Sterimol/B1: 2.53292	Sterimol/B2: 2.58484	Sterimol/B3: 2.71651
Sterimol/B4: 6.93894	Sterimol/L: 20.0194

Surface and Volume Properties
Accessible surface: 619.551	Positive charged surface: 346.054	Negative charged surface: 262.677	Volume: 337
Hydrophobic surface: 505.074	Hydrophilic surface: 114.477

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.