MMsINC Database Search


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MMsINC code: MMs01332400

Type: Neutral
Formula: C₂₂H₁₄O₅

SMILES:

O1c2c(cccc2)C(=O)C=C1C(OCC(=O)c1c2c(ccc1)cccc2)=O

InChI:

InChI=1/C22H14O5/c23-18-12-21(27-20-11-4-3-9-17(18)20)22(25)26-13-19(24)16-10-5-7-14-6-1-2-8-15(14)16/h1-12H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.311 kcal/mol

Physical Properties
Molecular Weight: 358.349 g/mol	logS: -7.16589	SlogP: 3.7249	Reactive groups: 1

Topological Properties
Globularity: 0.00171475	Sterimol/B1: 2.2364	Sterimol/B2: 2.36365	Sterimol/B3: 2.85014
Sterimol/B4: 7.17694	Sterimol/L: 18.5367

Surface and Volume Properties
Accessible surface: 610.698	Positive charged surface: 308.701	Negative charged surface: 291.385	Volume: 327.125
Hydrophobic surface: 495.069	Hydrophilic surface: 115.629

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.