MMsINC Database Search


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MMsINC code: MMs01703063

Type: Neutral
Formula: C₂₂H₂₅NO₇

SMILES:

O1CCN(CC1)C(=O)C(OC(=O)c1cc(OC)c(OC)cc1OC)c1ccccc1

InChI:

InChI=1/C22H25NO7/c1-26-17-14-19(28-3)18(27-2)13-16(17)22(25)30-20(15-7-5-4-6-8-15)21(24)23-9-11-29-12-10-23/h4-8,13-14,20H,9-12H2,1-3H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.362 kcal/mol

Physical Properties
Molecular Weight: 415.442 g/mol	logS: -4.04371	SlogP: 2.5648	Reactive groups: 0

Topological Properties
Globularity: 0.19822	Sterimol/B1: 2.32678	Sterimol/B2: 3.97195	Sterimol/B3: 6.46789
Sterimol/B4: 8.80857	Sterimol/L: 17.1584

Surface and Volume Properties
Accessible surface: 691.442	Positive charged surface: 541.009	Negative charged surface: 150.433	Volume: 390
Hydrophobic surface: 608.328	Hydrophilic surface: 83.114

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.