MMsINC Database Search


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MMsINC code: MMs01637954

Type: Neutral
Formula: C₂₀H₂₇NO₈

SMILES:

O(C)c1c(OC)cc(cc1OC)C(OCC(=O)N1CCC(CC1)C(OCC)=O)=O

InChI:

InChI=1/C20H27NO8/c1-5-28-19(23)13-6-8-21(9-7-13)17(22)12-29-20(24)14-10-15(25-2)18(27-4)16(11-14)26-3/h10-11,13H,5-9,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.32 kcal/mol

Physical Properties
Molecular Weight: 409.435 g/mol	logS: -3.02857	SlogP: 1.6709	Reactive groups: 0

Topological Properties
Globularity: 0.0372895	Sterimol/B1: 2.80954	Sterimol/B2: 3.74301	Sterimol/B3: 4.85675
Sterimol/B4: 7.86694	Sterimol/L: 21.7345

Surface and Volume Properties
Accessible surface: 721.556	Positive charged surface: 574.703	Negative charged surface: 146.854	Volume: 380.375
Hydrophobic surface: 575.089	Hydrophilic surface: 146.467

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.