MMsINC Database Search


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MMsINC code: MMs01958304

Type: Neutral
Formula: C₂₂H₂₀O₆

SMILES:

O1c2cc(OCC(O)=O)c3c(OC(=O)C=C3c3ccccc3)c2CCC1(C)C

InChI:

InChI=1/C22H20O6/c1-22(2)9-8-14-16(28-22)11-17(26-12-18(23)24)20-15(10-19(25)27-21(14)20)13-6-4-3-5-7-13/h3-7,10-11H,8-9,12H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.208 kcal/mol

Physical Properties
Molecular Weight: 380.396 g/mol	logS: -5.68515	SlogP: 3.42156	Reactive groups: 0

Topological Properties
Globularity: 0.0663448	Sterimol/B1: 2.07189	Sterimol/B2: 5.01055	Sterimol/B3: 5.59857
Sterimol/B4: 7.09715	Sterimol/L: 15.8037

Surface and Volume Properties
Accessible surface: 582.213	Positive charged surface: 385.514	Negative charged surface: 196.699	Volume: 345.75
Hydrophobic surface: 408.496	Hydrophilic surface: 173.717

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.