MMsINC Database Search


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MMsINC code: MMs01451945

Type: Neutral
Formula: C₁₈H₂₅NO₆

SMILES:

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

InChI:

InChI=1/C18H25NO6/c1-12-5-7-19(8-6-12)16(20)11-25-18(21)13-9-14(22-2)17(24-4)15(10-13)23-3/h9-10,12H,5-8,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1472 kcal/mol

Physical Properties
Molecular Weight: 351.399 g/mol	logS: -3.2537	SlogP: 2.1277	Reactive groups: 0

Topological Properties
Globularity: 0.0254479	Sterimol/B1: 2.50454	Sterimol/B2: 4.31809	Sterimol/B3: 4.97377
Sterimol/B4: 6.44957	Sterimol/L: 19.2553

Surface and Volume Properties
Accessible surface: 641.497	Positive charged surface: 521.024	Negative charged surface: 120.473	Volume: 337.75
Hydrophobic surface: 526.548	Hydrophilic surface: 114.949

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.