MMsINC Database Search


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MMsINC code: MMs01790978

Type: Neutral
Formula: C₂₂H₂₀O₇

SMILES:

O1C=C(C(=O)c2cc(CCC)c(OCC(OC)=O)cc12)c1cc2OCOc2cc1

InChI:

InChI=1/C22H20O7/c1-3-4-14-7-15-19(9-18(14)27-11-21(23)25-2)26-10-16(22(15)24)13-5-6-17-20(8-13)29-12-28-17/h5-10H,3-4,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.272 kcal/mol

Physical Properties
Molecular Weight: 396.395 g/mol	logS: -5.86384	SlogP: 3.53577	Reactive groups: 1

Topological Properties
Globularity: 0.0328697	Sterimol/B1: 2.31781	Sterimol/B2: 2.56241	Sterimol/B3: 4.38965
Sterimol/B4: 9.42062	Sterimol/L: 20.4807

Surface and Volume Properties
Accessible surface: 675.93	Positive charged surface: 447.908	Negative charged surface: 228.022	Volume: 363.75
Hydrophobic surface: 520.659	Hydrophilic surface: 155.271

Pharmacophoric Properties
Hydrogen bond donors: 0	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.