MMsINC Database Search


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MMsINC code: MMs02809526

Type: Neutral
Formula: C₂₂H₂₂O₅

SMILES:

O1c2c(cc(CC)c(OC)c2)C(=O)C(c2cc3OCCCOc3cc2)=C1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.253 kcal/mol

Physical Properties
Molecular Weight: 366.413 g/mol	logS: -5.74288	SlogP: 4.42517	Reactive groups: 1

Topological Properties
Globularity: 0.0519483	Sterimol/B1: 2.20944	Sterimol/B2: 3.33994	Sterimol/B3: 4.42454
Sterimol/B4: 7.86919	Sterimol/L: 18.0071

Surface and Volume Properties
Accessible surface: 628.599	Positive charged surface: 454.498	Negative charged surface: 174.101	Volume: 349.125
Hydrophobic surface: 551.503	Hydrophilic surface: 77.096

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.