MMsINC Database Search


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MMsINC code: MMs01447413

Type: Neutral
Formula: C₂₀H₂₄O₇

SMILES:

O(C)c1cc(OC)c(OC)cc1C(OCCOc1ccc(OCC)cc1)=O

InChI:

InChI=1/C20H24O7/c1-5-25-14-6-8-15(9-7-14)26-10-11-27-20(21)16-12-18(23-3)19(24-4)13-17(16)22-2/h6-9,12-13H,5,10-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.354 kcal/mol

Physical Properties
Molecular Weight: 376.405 g/mol	logS: -4.14006	SlogP: 3.3469	Reactive groups: 0

Topological Properties
Globularity: 0.0277821	Sterimol/B1: 2.66398	Sterimol/B2: 4.32837	Sterimol/B3: 4.6639
Sterimol/B4: 6.03711	Sterimol/L: 20.5979

Surface and Volume Properties
Accessible surface: 703.517	Positive charged surface: 546.775	Negative charged surface: 156.742	Volume: 359.5
Hydrophobic surface: 614.355	Hydrophilic surface: 89.162

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.