MMsINC Database Search


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MMsINC code: MMs02809533

Type: Neutral
Formula: C₂₂H₂₂O₅

SMILES:

O1C=C(C(=O)c2cc(CC)c(OCC)cc12)c1cc2OCCCOc2cc1

InChI:

InChI=1/C22H22O5/c1-3-14-10-16-20(12-19(14)24-4-2)27-13-17(22(16)23)15-6-7-18-21(11-15)26-9-5-8-25-18/h6-7,10-13H,3-5,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.827 kcal/mol

Physical Properties
Molecular Weight: 366.413 g/mol	logS: -5.76393	SlogP: 4.42517	Reactive groups: 1

Topological Properties
Globularity: 0.0476156	Sterimol/B1: 2.30159	Sterimol/B2: 2.60851	Sterimol/B3: 5.49109
Sterimol/B4: 6.9843	Sterimol/L: 18.8614

Surface and Volume Properties
Accessible surface: 637.332	Positive charged surface: 433.048	Negative charged surface: 204.285	Volume: 350.5
Hydrophobic surface: 538.975	Hydrophilic surface: 98.357

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.