MMsINC Database Search


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MMsINC code: MMs01326735

Type: Neutral
Formula: C₁₈H₂₅NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)CC(OCC(=O)N1CCCCC1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4862 kcal/mol

Physical Properties
Molecular Weight: 351.399 g/mol	logS: -2.79995	SlogP: 1.81057	Reactive groups: 1

Topological Properties
Globularity: 0.0522491	Sterimol/B1: 2.40978	Sterimol/B2: 3.87132	Sterimol/B3: 4.21354
Sterimol/B4: 9.4049	Sterimol/L: 18.9553

Surface and Volume Properties
Accessible surface: 653.565	Positive charged surface: 544.421	Negative charged surface: 109.145	Volume: 336.875
Hydrophobic surface: 563.067	Hydrophilic surface: 90.498

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.